Journal of Sulfur Chemistry最新文献

{"title":"A simple and effective approach to the synthesis of new diverse tricyclic-benzazoles containing a sulfonyl scaffold","authors":"Manijeh Nematpour (Data curation Formal analysis Methodology Supervision Writing – original draft Writing – review & editing)","doi":"10.1080/17415993.2026.2716187","DOIUrl":"10.1080/17415993.2026.2716187","url":null,"abstract":"<div><div>A copper-catalyzed one-pot three-component reaction between a terminal alkyne, trichloro acetonitrile, and benzo (thiazole-oxazole-imidazole) to construct an array of functionalized fused-ring heterocyclic compounds has been developed. This methodology provides an effective route to directly form the tricyclic-benzazole derivatives from easily-affordable and simple starting materials, under mild reaction conditions with moderate to good yields. Then, considering the potential of the synthesized derivatives due to the presence of the CCl<sub>3</sub> group as a leaving group in the system, these compounds were investigated for reaction with sulfinate salt under simple conditions and room temperature in THF solvent. Finally, 15 new heterocyclic compounds from the tricyclic-benazole family have been synthesized in this project in two steps using a simple, rapid, and efficient method.</div></div><div>A copper-catalyzed one-pot three-component reaction between a terminal alkyne, trichloro acetonitrile, and benzo (thiazole-oxazole-imidazole) to construct an array of functionalized fused-ring heterocyclic compounds has been developed. This methodology provides an effective route to directly form the tricyclic-benzazole derivatives from easily-affordable and simple starting materials, under mild reaction conditions with moderate to good yields. Then, considering the potential of the synthesized derivatives due to the presence of the CCl<sub>3</sub> group as a leaving group in the system, these compounds were investigated for reaction with sulfinate salt under simple conditions and room temperature in THF solvent. Finally, 15 new heterocyclic compounds from the tricyclic-benazole family have been synthesized in this project in two steps using a simple, rapid, and efficient method.</div><div>A chemical scheme showing two step synthesis of trichloromethyl imidazo fused heterocycles and related aryl sulfone products with yields.</div><div>The figure shows a two step synthetic sequence drawn as a chemical scheme. On the left, the first reactant is a bicyclic imidazo fused ring system with one heteroatom labeled X at the bottom of the ring; a note below states X equals S, O, NMe. This ring is drawn in red. To its right, separated by a + sign, is trichloromethyl cyanide, written as C l 3 C connected to a carbon nitrogen triple bond, drawn in green. A second + sign leads to a terminal alkyne group labeled R, drawn as a carbon carbon triple bond with R at the end, in blue. An arrow points to the right and is labeled C u I ( 10 mol percent ) above a second line of text reading E t 3 N, T H F, r dot t, 4 h. To the right of the arrow is the product, an imidazo fused heterocycle bearing a trichloromethyl imidoyl fragment and an R substituted side chain. The trichloromethyl unit C l 3 C and adjacent C N fragment are highlighted in green, the fused core and X atom in red, and the R side chain in blue. Next to this product is the text Yields colon 77 to 92 perc","PeriodicalId":17081,"journal":{"name":"Journal of Sulfur Chemistry","volume":"47 5","pages":"Pages 829-840"},"PeriodicalIF":1.7,"publicationDate":"2026-09-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148981164","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Syntheses and biological applications of thiourea derivatives: developments and challenges","authors":"Noor Zubair Janahi (Visualization Writing – original draft), Zaid Khaled Bucheer (Visualization Writing – original draft), Gul Shahzada Khan (Conceptualization Project administration Resources Supervision Writing – review & editing), Ezzat Khan (Writing – review & editing), Awal Noor (Funding acquisition Writing – review & editing)","doi":"10.1080/17415993.2026.2700323","DOIUrl":"10.1080/17415993.2026.2700323","url":null,"abstract":"<div><div>Thiourea SC(NH<sub>2</sub>)<sub>2</sub> <strong>(1)</strong>, sulfur analog of urea <strong>(2)</strong>, possesses unique hydrogen-bonding ability, mesomeric effects, and tautomeric versatility, making it a valuable scaffold in pharmaceuticals, agrochemicals, and materials science. Thiourea derivatives have diverse physical, chemical and biological properties. This review consolidates recent advances (2015–2025) in the synthesis of thiourea derivatives, emphasizing green methodologies: ultrasound-assisted, photochemical, solvent-free, and on-water reactions. Biological activities, <em>i.e.</em> antibacterial, antifungal, antiparasitic, antioxidant, antidiabetic, anti-inflammatory, antiviral, enzyme inhibitory and herbicidal are critically analyzed with a focus on structure–activity relationships (SAR), substituent effects, and chirality. Notable progress includes derivatives that are effective against drug-resistant pathogens and synergistic antifungal mixtures. By identifying research gaps (toxicity, selectivity, scalability) and advocating for sustainable synthesis, this review positions thiourea derivatives as versatile leads for next-generation therapeutic and agricultural solutions.</div></div><div>Thiourea SC(NH<sub>2</sub>)<sub>2</sub> <strong>(1)</strong>, sulfur analog of urea <strong>(2)</strong>, possesses unique hydrogen-bonding ability, mesomeric effects, and tautomeric versatility, making it a valuable scaffold in pharmaceuticals, agrochemicals, and materials science. Thiourea derivatives have diverse physical, chemical and biological properties. This review consolidates recent advances (2015–2025) in the synthesis of thiourea derivatives, emphasizing green methodologies: ultrasound-assisted, photochemical, solvent-free, and on-water reactions. Biological activities, <em>i.e.</em> antibacterial, antifungal, antiparasitic, antioxidant, antidiabetic, anti-inflammatory, antiviral, enzyme inhibitory and herbicidal are critically analyzed with a focus on structure–activity relationships (SAR), substituent effects, and chirality. Notable progress includes derivatives that are effective against drug-resistant pathogens and synergistic antifungal mixtures. By identifying research gaps (toxicity, selectivity, scalability) and advocating for sustainable synthesis, this review positions thiourea derivatives as versatile leads for next-generation therapeutic and agricultural solutions.</div><div>Synthesis methods and applications of thiourea derivatives and their applications are reviewed.</div><div>Recent advances (2015-2025) in the synthesis and applications of thiourea derivatives have been reviewed and existing research gaps have been identified. Synthesis protocols involving both traditional and green methodolgies have been extensively covered. Owing to their biological importance, their roles as antibacterial, antifungal, antiparasitic, antioxidant, antidiabetic, anti-inflammatory, antiviral, enzyme inhibitory and herbicidal ag","PeriodicalId":17081,"journal":{"name":"Journal of Sulfur Chemistry","volume":"47 5","pages":"Pages 993-1036"},"PeriodicalIF":1.7,"publicationDate":"2026-09-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148981218","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis and antiproliferative activity of thieno[2,3-d]pyrimidine–pregnenolone selenocyanate hybrids","authors":"Xiyan Tang (Investigation Methodology Software Validation), Lijie Che (Formal analysis Investigation Methodology Software Validation), Chunfang Gan (Data curation Methodology Software Validation), Maixia Liu (Data curation Formal analysis), Yanmin Huang (Funding acquisition Supervision), Jianguo Cui (Conceptualization Funding acquisition Supervision), Zhiping Liu (Conceptualization Methodology Project administration Supervision Writing – original draft Writing – review & editing)","doi":"10.1080/17415993.2026.2697822","DOIUrl":"10.1080/17415993.2026.2697822","url":null,"abstract":"<div><div>Using the bioisosterism principle and pharmacophore hybridization strategy, a series of structurally diverse pregnenolone selenocyanates bearing thieno[2,3-<em>d</em>]pyrimidine moieties were successfully synthesized and confirmed by nuclear magnetic resonance (NMR) and high-resolution mass spectrometry (HR-MS). Their in <em>vitro</em> antiproliferative activities against six human tumor cell lines was assessed <em>via</em> the MTT colorimetric assay. The results demonstrated that multiple hybrids containing the thieno[2,3-d]pyrimidine core exerted prominent growth-suppressive effects on tumor cells. Specifically, compounds <strong>5b</strong> and <strong>5h</strong>, which carry selenocyanate moieties linked through C<sub>5</sub>/C<sub>6</sub> alkyl ester or amide, exhibited exceptional cytotoxicity toward HeLa and T47D cells, with IC<sub>50</sub> values between 3.14 and 3.98 µmol/L. This work establishes a robust experimental basis and delivers rational molecular design guidance for the creation of new steroidal antiproliferative agents built around the thieno[2,3-<em>d</em>]pyrimidine skeleton.</div></div><div>Using the bioisosterism principle and pharmacophore hybridization strategy, a series of structurally diverse pregnenolone selenocyanates bearing thieno[2,3-<em>d</em>]pyrimidine moieties were successfully synthesized and confirmed by nuclear magnetic resonance (NMR) and high-resolution mass spectrometry (HR-MS). Their in <em>vitro</em> antiproliferative activities against six human tumor cell lines was assessed <em>via</em> the MTT colorimetric assay. The results demonstrated that multiple hybrids containing the thieno[2,3-d]pyrimidine core exerted prominent growth-suppressive effects on tumor cells. Specifically, compounds <strong>5b</strong> and <strong>5h</strong>, which carry selenocyanate moieties linked through C<sub>5</sub>/C<sub>6</sub> alkyl ester or amide, exhibited exceptional cytotoxicity toward HeLa and T47D cells, with IC<sub>50</sub> values between 3.14 and 3.98 µmol/L. This work establishes a robust experimental basis and delivers rational molecular design guidance for the creation of new steroidal antiproliferative agents built around the thieno[2,3-<em>d</em>]pyrimidine skeleton.</div><div>A chemical structure scheme depicting steroid modification via Gewald reaction and potassium selenocyanate toward antitumor activity assay.</div><div>The figure shows a sequence of chemical structures arranged from left to right to illustrate a synthetic route and subsequent biological testing. On the far left, a steroid backbone with multiple fused rings and a hydroxyl group labeled HO transforms to a second steroid derivative under an arrow labeled Gewald. Above this arrow is a circular label containing the text S8. The middle steroid derivative carries a fused five membered heterocycle highlighted with sulfur and nitrogen atoms and a substituent labeled NH2 on the ring. To its right, another horizontal arrow is labeled KS","PeriodicalId":17081,"journal":{"name":"Journal of Sulfur Chemistry","volume":"47 5","pages":"Pages 885-903"},"PeriodicalIF":1.7,"publicationDate":"2026-09-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148981220","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Quantum chemical investigation of donor effects in coumarin-based DSSC sensitizers","authors":"Radouan Elharkaoui (Writing – original draft), Jaouad Ouhrir (Data curation Visualization), Ikram Mennas (Conceptualization Visualization), Yahya Mekaoui (Formal analysis Software), El Mostafa Benharaf (Software Writing – original draft), Kaoutar Ouahibi (Data curation Investigation), Bouzid Manaut (Investigation Visualization), Souad Taj (Methodology Software), Mohammed El idrissi (Writing – review & editing)","doi":"10.1080/17415993.2026.2667251","DOIUrl":"10.1080/17415993.2026.2667251","url":null,"abstract":"<div><div>This study presents a theoretical investigation of five D-π-π-A organic sensitizers for dye-sensitized solar cells (DSSCs). Density Functional Theory (DFT) and Time-Dependent DFT calculations were performed using the ωB97XD/6-31+G(d,p) method to evaluate their structural, optoelectronic, optical, and photovoltaic properties. The influence of donor modification on charge-transfer behavior was systematically analyzed through frontier molecular orbital distribution, HOMO/LUMO energy levels, energy gaps, excitation energies, oscillator strengths, light-harvesting efficiencies (LHE), open-circuit voltage (Voc), and electron injection driving forces. The calculated absorption maxima range from 400 to 600 nm, indicating good visible-light absorption. All sensitizers exhibit favorable energy alignment with the TiO<sub>2</sub> conduction band and electrolyte redox potential, supporting efficient electron injection and dye regeneration. Among the studied dyes, CM5 shows the strongest red-shifted absorption at 575 nm and the smallest HOMO-LUMO gap, while CM2 exhibits the highest Voc and best electron injection driving force. CM1 demonstrates excellent light-harvesting efficiency with a high oscillator strength. These findings highlight the strong effect of donor engineering on DSSC photovoltaic performance.</div></div><div>This study presents a theoretical investigation of five D-π-π-A organic sensitizers for dye-sensitized solar cells (DSSCs). Density Functional Theory (DFT) and Time-Dependent DFT calculations were performed using the ωB97XD/6-31+G(d,p) method to evaluate their structural, optoelectronic, optical, and photovoltaic properties. The influence of donor modification on charge-transfer behavior was systematically analyzed through frontier molecular orbital distribution, HOMO/LUMO energy levels, energy gaps, excitation energies, oscillator strengths, light-harvesting efficiencies (LHE), open-circuit voltage (Voc), and electron injection driving forces. The calculated absorption maxima range from 400 to 600 nm, indicating good visible-light absorption. All sensitizers exhibit favorable energy alignment with the TiO<sub>2</sub> conduction band and electrolyte redox potential, supporting efficient electron injection and dye regeneration. Among the studied dyes, CM5 shows the strongest red-shifted absorption at 575 nm and the smallest HOMO-LUMO gap, while CM2 exhibits the highest Voc and best electron injection driving force. CM1 demonstrates excellent light-harvesting efficiency with a high oscillator strength. These findings highlight the strong effect of donor engineering on DSSC photovoltaic performance.</div><div>A diagram of CM1 to CM5 chemical structures above an energy level chart showing HOMO LUMO gaps versus energy in electron volt units.</div><div>The figure shows five line drawings of organic chemical structures labeled CM1, CM2, CM3, CM4, and CM5 arranged from left to right. Below them, a conceptual energy level diagram compare","PeriodicalId":17081,"journal":{"name":"Journal of Sulfur Chemistry","volume":"47 5","pages":"Pages 918-938"},"PeriodicalIF":1.7,"publicationDate":"2026-09-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148981210","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Thiazolidinedione nucleus: a molecular beacon in treatment of diabetes","authors":"Anuradha Mehra (Conceptualization Methodology Writing – original draft Writing – review & editing), Amit Mittal (Formal analysis Supervision Validation Writing – review & editing), Shivangi Singh (Writing – review & editing)","doi":"10.1080/17415993.2026.2709110","DOIUrl":"10.1080/17415993.2026.2709110","url":null,"abstract":"<div><div>T2D (Type 2 Diabetes) is a chronic metabolic disorder characterized by insulin resistance and persistent hyperglycemia. Thiazolidinediones (TZDs), an important class of anti-diabetic agents, act by improving insulin sensitivity resulting in increased activity of the peroxisome proliferator-activated receptor gamma (PPARγ). However, clinical adoption of TZDs is tempered by the fear of side effects including weight gain, fluid retention, and, rarer but more severe, heart failure or acute bladder cancer. A review is made of the evolving therapeutic potential of the TZD scaffold beyond its conventional use in T2DM management. The versatile TZD moiety has been used for functional group modification to diverse functional groups and has also been looked into as promising therapeutic applications. The advances in TZD research have been reviewed comprehensively in this paper with particular emphasis on TZD molecular mechanisms, SAR and potential application in type 2 diabetes. The pharmacokinetic and pharmacodynamic strategies used to optimize the profiles of TZD derivatives are discussed, as well as adverse effects and drug–drug interactions. This review brings together the latest findings to illuminate the broad spectrum potential of TZDs, and to provide motivation for future efforts to exploit this chemical framework for therapeutic applications of its own.</div></div><div>T2D (Type 2 Diabetes) is a chronic metabolic disorder characterized by insulin resistance and persistent hyperglycemia. Thiazolidinediones (TZDs), an important class of anti-diabetic agents, act by improving insulin sensitivity resulting in increased activity of the peroxisome proliferator-activated receptor gamma (PPARγ). However, clinical adoption of TZDs is tempered by the fear of side effects including weight gain, fluid retention, and, rarer but more severe, heart failure or acute bladder cancer. A review is made of the evolving therapeutic potential of the TZD scaffold beyond its conventional use in T2DM management. The versatile TZD moiety has been used for functional group modification to diverse functional groups and has also been looked into as promising therapeutic applications. The advances in TZD research have been reviewed comprehensively in this paper with particular emphasis on TZD molecular mechanisms, SAR and potential application in type 2 diabetes. The pharmacokinetic and pharmacodynamic strategies used to optimize the profiles of TZD derivatives are discussed, as well as adverse effects and drug–drug interactions. This review brings together the latest findings to illuminate the broad spectrum potential of TZDs, and to provide motivation for future efforts to exploit this chemical framework for therapeutic applications of its own.</div><div><div></div></div><div></div><div>An anatomical diagram linking skeletal muscle, liver, adipose tissue, and macrophages, showing thiazolidinedione effects on insulin signaling and fat flow.</div><div><span><figure><sp","PeriodicalId":17081,"journal":{"name":"Journal of Sulfur Chemistry","volume":"47 5","pages":"Pages 955-992"},"PeriodicalIF":1.7,"publicationDate":"2026-09-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148981217","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Illustration of linkage isomerism in Cp2VX2 (X = OCN and SCN) complexes: a computational investigation","authors":"Reza Ghiasi (Conceptualization Data curation Investigation Methodology Supervision Writing – original draft Writing – review & editing),&nbsp;Nahid Shajari (Investigation Methodology Writing – original draft Writing – review & editing)","doi":"10.1080/17415993.2026.2711748","DOIUrl":"10.1080/17415993.2026.2711748","url":null,"abstract":"<div><div>In this research, we explored the energetic stability of linkage isomers of Cp₂VX₂ (X = OCN and SCN) complexes at the BP86/6-311G(d,p) level of theory in gas and aqueous phases. Polarity and electronic spatial extent (ESE) of these complexes were illustrated. Energetic stability and polarity of the possible linkage isomers were compared in two phases. Computed solvation energy values of the studied complexes were reported. Also, frontier orbital energies and the SOMO-LUMO gap of complexes were compared. The character of metal–ligand bonds of molecules was analyzed by QTAIM and ELF computations. Besides, ¹⁴N NQR and ESR parameters of complexes were calculated.</div></div><div>In this research, we explored the energetic stability of linkage isomers of Cp₂VX₂ (X = OCN and SCN) complexes at the BP86/6-311G(d,p) level of theory in gas and aqueous phases. Polarity and electronic spatial extent (ESE) of these complexes were illustrated. Energetic stability and polarity of the possible linkage isomers were compared in two phases. Computed solvation energy values of the studied complexes were reported. Also, frontier orbital energies and the SOMO-LUMO gap of complexes were compared. The character of metal–ligand bonds of molecules was analyzed by QTAIM and ELF computations. Besides, ¹⁴N NQR and ESR parameters of complexes were calculated.</div><div>A conceptual diagram showing coordination of Cp2V to NCE ligands at center, linked by a ring to ELF, QTAIM, 14N NQR, EPR, and energetic stability.</div><div><span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (42KB)</span></span></span></li><li><span><span>Download: <span>Download full-size image</span></span></span></li></ol></span></figure></span></div><div><span><figure></figure></span></div><div></div>","PeriodicalId":17081,"journal":{"name":"Journal of Sulfur Chemistry","volume":"47 5","pages":"Pages 904-917"},"PeriodicalIF":1.7,"publicationDate":"2026-09-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148981219","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Research on the preparation and lithium storage mechanism of MoS2@C","authors":"Laigong Guo (Conceptualization Funding acquisition Methodology Resources Supervision Writing – original draft Writing – review & editing),&nbsp;Yuyang Wang (Data curation Formal analysis Investigation Methodology Validation Visualization Writing – original draft),&nbsp;Xingyu Liu (Formal analysis Investigation Project administration Software Validation),&nbsp;Tao Ge (Conceptualization Data curation Formal analysis Methodology Supervision Visualization Writing – review & editing)","doi":"10.1080/17415993.2026.2676260","DOIUrl":"10.1080/17415993.2026.2676260","url":null,"abstract":"&lt;div&gt;&lt;div&gt;The limited van der Waals force between MoS2 and the graphene substrate in MoS2/graphene heterojunctions can lead to problems such as partial aggregation of MoS2 nanosheets, uncontrollable geometric structures, and loose binding of the robust scaffold. To address these issues, this study explored a strategy of coating MoS2 with dopamine and carbonizing it under microwave-assisted conditions to optimize the lithium storage structure. The research results showed that MoS2/polydopamine mass ratio of 1:1 and microwave radiation power of 700 W were the optimal process conditions for the preparation of MoS2@C composite materials. At this point, MoS2 was completely embedded in the carbon framework, and the carbon layer provided good electrical conductivity and could suppress the structural changes of MoS2. The MoS2@C structure exhibited excellent adsorption performance for Li+, which was beneficial for the storage and transfer of Li + during charge and discharge cycles.&lt;/div&gt;&lt;/div&gt;&lt;div&gt;The limited van der Waals force between MoS2 and the graphene substrate in MoS2/graphene heterojunctions can lead to problems such as partial aggregation of MoS2 nanosheets, uncontrollable geometric structures, and loose binding of the robust scaffold. To address these issues, this study explored a strategy of coating MoS2 with dopamine and carbonizing it under microwave-assisted conditions to optimize the lithium storage structure. The research results showed that MoS2/polydopamine mass ratio of 1:1 and microwave radiation power of 700 W were the optimal process conditions for the preparation of MoS2@C composite materials. At this point, MoS2 was completely embedded in the carbon framework, and the carbon layer provided good electrical conductivity and could suppress the structural changes of MoS2. The MoS2@C structure exhibited excellent adsorption performance for Li+, which was beneficial for the storage and transfer of Li + during charge and discharge cycles.&lt;/div&gt;&lt;div&gt;Six diagrams showing a carbon interface micrograph, element mapping for molybdenum, sulfur, nitrogen, carbon, and lithium adsorption models.&lt;/div&gt;&lt;div&gt;The figure shows six related diagrams arranged in three rows. The upper left is a transmission electron microscopy diagram labeled Carbon, with a slanted bright region over a darker region and a dashed red square labeled Area near the interface. An inset at the top right of this diagram shows a diffraction pattern of bright spots on a dark background and a small schematic lattice illustration. To the right are four elemental mapping diagrams with identical triangular field of view, each labeled at the top as Mo mapping, S mapping, N mapping, and C mapping. Each mapping diagram has a uniform scale bar at the bottom labeled 100 nanometers and displays speckled intensity across the triangular region that fills the upper right of each frame. Below, four charge distribution diagrams compare lithium adsorption structures. Each diagram contains a top l","PeriodicalId":17081,"journal":{"name":"Journal of Sulfur Chemistry","volume":"47 5","pages":"Pages 939-954"},"PeriodicalIF":1.7,"publicationDate":"2026-09-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148981211","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"One-step construction of tetra/tricyclic thieno[3,2-e] [1,2,4]triazolo[4,3-a]pyrimidinones as potential antitumor agents","authors":"Xiaoli Ren (Data curation),&nbsp;Xiaobao Chen (Formal analysis),&nbsp;Bingqian Zhang (Data curation Formal analysis),&nbsp;Lun Luo (Methodology Validation),&nbsp;Yanggen Hu (Methodology Project administration Writing – review & editing),&nbsp;Zhenghong Zhang (Investigation Resources Supervision Validation)","doi":"10.1080/17415993.2026.2687575","DOIUrl":"10.1080/17415993.2026.2687575","url":null,"abstract":"&lt;div&gt;&lt;div&gt;In this work, an efficient and scalable synthetic route has been established for the assembly of structurally diverse triazolo[4,3–a]pyrimidine derivatives from readily available starting materials. Central to this approach is an NH–selective heterocyclization, which proceeds smoothly under mild reaction conditions and is governed by the thermodynamic preference for the triazolopyrimidine scaffold, as quantitatively demonstrated by calculated free energy differences. The structures of all newly synthesized compounds were unambiguously determined by ¹H NMR, ¹³C NMR, and high-resolution mass spectrometry. Notably, single-crystal X-ray diffraction analysis of compound &lt;strong&gt;6s&lt;/strong&gt; showed unequivocal confirmation of molecular architecture and provided mechanistic insight into the cyclization process. Preliminary biological assays demonstrated that several target compounds displayed potential antiproliferative effects against HepG2 cancer cells. Computational docking analyses revealed that compounds &lt;strong&gt;6l&lt;/strong&gt; and &lt;strong&gt;7j&lt;/strong&gt; bind to EGFR in a mode highly similar to that of a known reference inhibitor, highlighting its promise as a scaffold for further medicinal chemistry optimization. These studies not only broaden the triazolopyrimidine heterocyclic system but also lay a foundation for the further design and discovery of novel anti-tumor agents.&lt;/div&gt;&lt;/div&gt;&lt;div&gt;In this work, an efficient and scalable synthetic route has been established for the assembly of structurally diverse triazolo[4,3–a]pyrimidine derivatives from readily available starting materials. Central to this approach is an NH–selective heterocyclization, which proceeds smoothly under mild reaction conditions and is governed by the thermodynamic preference for the triazolopyrimidine scaffold, as quantitatively demonstrated by calculated free energy differences. The structures of all newly synthesized compounds were unambiguously determined by ¹H NMR, ¹³C NMR, and high-resolution mass spectrometry. Notably, single-crystal X-ray diffraction analysis of compound &lt;strong&gt;6s&lt;/strong&gt; showed unequivocal confirmation of molecular architecture and provided mechanistic insight into the cyclization process. Preliminary biological assays demonstrated that several target compounds displayed potential antiproliferative effects against HepG2 cancer cells. Computational docking analyses revealed that compounds &lt;strong&gt;6l&lt;/strong&gt; and &lt;strong&gt;7j&lt;/strong&gt; bind to EGFR in a mode highly similar to that of a known reference inhibitor, highlighting its promise as a scaffold for further medicinal chemistry optimization. These studies not only broaden the triazolopyrimidine heterocyclic system but also lay a foundation for the further design and discovery of novel anti-tumor agents.&lt;/div&gt;&lt;div&gt;A chemical reaction scheme and one molecular structure diagram showing NH selective cyclization to heterocyclic products with labels.&lt;/div&gt;&lt;div&gt;The figure shows a synthetic overview of h","PeriodicalId":17081,"journal":{"name":"Journal of Sulfur Chemistry","volume":"47 5","pages":"Pages 809-828"},"PeriodicalIF":1.7,"publicationDate":"2026-09-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148981163","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A CuI/C2Cl6-assisted thiocyanation protocol for indoles and phenols: a simple and efficient approach","authors":"Reza Hamid (Investigation Methodology),&nbsp;Mohammad Abbasi (Conceptualization Project administration),&nbsp;Najmeh Nowrouzi (Conceptualization Writing – original draft)","doi":"10.1080/17415993.2026.2678961","DOIUrl":"10.1080/17415993.2026.2678961","url":null,"abstract":"&lt;div&gt;&lt;div&gt;A simple and efficient method for the thiocyanation of indoles and phenols has been developed. In this protocol, the substrates are converted into 3-thiocyanatoindoles and 4-thiocyanatophenols, respectively, by treatment with equimolar amounts of C&lt;sub&gt;2&lt;/sub&gt;Cl&lt;sub&gt;6&lt;/sub&gt; and KSCN in DMSO at 120°C in the presence of a catalytic amount of CuI. The reaction proceeds smoothly under ligand- and additive-free conditions to afford the desired products in good to excellent yields. Control experiments confirmed that both CuI and C&lt;sub&gt;2&lt;/sub&gt;Cl&lt;sub&gt;6&lt;/sub&gt; are essential for the transformation, as no product formation occurs in their absence. Moreover, DMF was also found to be a suitable solvent for this transformation.&lt;/div&gt;&lt;/div&gt;&lt;div&gt;A simple and efficient method for the thiocyanation of indoles and phenols has been developed. In this protocol, the substrates are converted into 3-thiocyanatoindoles and 4-thiocyanatophenols, respectively, by treatment with equimolar amounts of C&lt;sub&gt;2&lt;/sub&gt;Cl&lt;sub&gt;6&lt;/sub&gt; and KSCN in DMSO at 120°C in the presence of a catalytic amount of CuI. The reaction proceeds smoothly under ligand- and additive-free conditions to afford the desired products in good to excellent yields. Control experiments confirmed that both CuI and C&lt;sub&gt;2&lt;/sub&gt;Cl&lt;sub&gt;6&lt;/sub&gt; are essential for the transformation, as no product formation occurs in their absence. Moreover, DMF was also found to be a suitable solvent for this transformation.&lt;/div&gt;&lt;div&gt;An equation showing indole and phenol structures reacting with potassium thiocyanate to form thiocyanated indoles and phenols.&lt;/div&gt;&lt;div&gt;The figure shows a chemical structure equation depicting thiocyanation of indoles and phenols. On the left, the upper structure is an indole ring system with a fused benzene ring attached to a five membered ring that contains one nitrogen atom labeled with the letter N. The word Indoles appears below this structure. Beneath it, a benzene ring bearing one hydroxyl group labeled O H on a single bond is shown, with the word Phenols underneath. To the right of these starting materials, the text K S C N is written, indicating potassium thiocyanate as a reagent. Above a right pointing reaction arrow, the conditions are written as C u I ( 20 mol percent ), C2 C l6 ( 1 equiv period ). Below the arrow, the solvent and temperature are written as D M S O, 120 degrees Celsius, followed by the reaction time 15 to 30 min period. On the right side, the top product is an indole structure with a thiocyanate group labeled S C N attached to the 3 position, with the caption 3 thiocyanatoindoles. Below it, a benzene ring bearing a hydroxyl group on one side and an isothiocyanate group labeled N C S on the opposite side is shown, with the caption p thiocyanatophenols.&lt;/div&gt;&lt;div&gt;&lt;span&gt;&lt;figure&gt;&lt;span&gt;&lt;img&gt;&lt;ol&gt;&lt;li&gt;&lt;span&gt;&lt;span&gt;Download: &lt;span&gt;Download high-res image (18KB)&lt;/span&gt;&lt;/span&gt;&lt;/span&gt;&lt;/li&gt;&lt;li&gt;&lt;span&gt;&lt;span&gt;Download: &lt;span&gt;Download full-size image&lt;/span&gt;&lt;/span&gt;&lt;/span&gt;&lt;/li&gt;&lt;/ol&gt;&lt;/","PeriodicalId":17081,"journal":{"name":"Journal of Sulfur Chemistry","volume":"47 5","pages":"Pages 841-851"},"PeriodicalIF":1.7,"publicationDate":"2026-09-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148981165","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Design, synthesis, spectroscopic characterization, bioactivity evaluation, and computational insight of sulfachloropyridazine-based Schiff bases","authors":"Muhammad Wajid (Data curation Formal analysis Investigation Methodology Software Validation Visualization Writing – original draft Writing – review & editing),&nbsp;Maryam Bashir (Data curation Formal analysis Investigation Methodology Software Validation Visualization Writing – original draft Writing – review & editing),&nbsp;Muhammad Uzair (Data curation Formal analysis Investigation Visualization Writing – review & editing),&nbsp;Gulzar Muhammad (Conceptualization Data curation Project administration Supervision Visualization Writing – original draft Writing – review & editing),&nbsp;Farhan Siddique (Conceptualization Data curation Project administration Supervision Validation Visualization Writing – original draft Writing – review & editing),&nbsp;Volkan Eyupoglu (Formal analysis Methodology Software Validation Writing – original draft),&nbsp;Sajjad Ahmad (Data curation Formal analysis Methodology Validation Writing – review & editing),&nbsp;Fahad M. Alshabrmi (Data curation Formal analysis Visualization),&nbsp;Eid A. Alatawi (Data curation Formal analysis)","doi":"10.1080/17415993.2026.2714132","DOIUrl":"10.1080/17415993.2026.2714132","url":null,"abstract":"&lt;div&gt;&lt;div&gt;A series of five novel Schiff bases (SBs) was synthesized &lt;em&gt;via&lt;/em&gt; condensation of substituted aryl aldehydes with sulfachloropyridazine (SCPZ) and fully characterized by UV-Vis, FTIR, &lt;sup&gt;1&lt;/sup&gt;H/&lt;sup&gt;13&lt;/sup&gt;C NMR, and CHNS elemental analyses. Experimental vibrational frequencies showed good agreement with density functional theory (DFT) calculations, supporting structural validity. Geometry optimization and electronic properties were computed at the B3LYP/6-311G++(d,p) level. Frontier molecular orbital (FMO) and molecular electrostatic potential (MEP) analyses identified key reactive regions governing intermolecular interactions. Biological evaluation revealed enhanced antimicrobial activity of several derivatives compared to SCPZ, particularly against &lt;em&gt;Klebsiella pneumoniae&lt;/em&gt; and &lt;em&gt;Streptococcus agalactiae&lt;/em&gt; (MIC = 50 µg/mL). Compound &lt;strong&gt;1a&lt;/strong&gt; exhibited notable antioxidant activity and moderate &lt;em&gt;α&lt;/em&gt;-amylase and &lt;em&gt;α&lt;/em&gt;-glucosidase inhibition, indicating possible antidiabetic potential. Compound &lt;strong&gt;5a&lt;/strong&gt; demonstrated significant anti-inflammatory activity (IC&lt;sub&gt;50&lt;/sub&gt; = 65.91 µg/mL), comparable to diclofenac sodium (IC&lt;sub&gt;50&lt;/sub&gt; = 64.15 µg/mL). Molecular docking supported these findings, showing favorable binding affinities of &lt;strong&gt;1a&lt;/strong&gt; (−5.5 kcal/mol) and &lt;strong&gt;5a&lt;/strong&gt; (−5.6 kcal/mol) toward antibacterial (PDB ID: 5OJ0) and anti-inflammatory (PDB ID: 5QVD) targets, respectively. The integration of synthetic chemistry, quantum chemical calculations, biological screening, and &lt;em&gt;in silico&lt;/em&gt; modeling highlights these SCPZ-derived SBs as promising multifunctional therapeutic candidates, warranting further pharmacological investigation.&lt;/div&gt;&lt;/div&gt;&lt;div&gt;A series of five novel Schiff bases (SBs) was synthesized &lt;em&gt;via&lt;/em&gt; condensation of substituted aryl aldehydes with sulfachloropyridazine (SCPZ) and fully characterized by UV-Vis, FTIR, &lt;sup&gt;1&lt;/sup&gt;H/&lt;sup&gt;13&lt;/sup&gt;C NMR, and CHNS elemental analyses. Experimental vibrational frequencies showed good agreement with density functional theory (DFT) calculations, supporting structural validity. Geometry optimization and electronic properties were computed at the B3LYP/6-311G++(d,p) level. Frontier molecular orbital (FMO) and molecular electrostatic potential (MEP) analyses identified key reactive regions governing intermolecular interactions. Biological evaluation revealed enhanced antimicrobial activity of several derivatives compared to SCPZ, particularly against &lt;em&gt;Klebsiella pneumoniae&lt;/em&gt; and &lt;em&gt;Streptococcus agalactiae&lt;/em&gt; (MIC = 50 µg/mL). Compound &lt;strong&gt;1a&lt;/strong&gt; exhibited notable antioxidant activity and moderate &lt;em&gt;α&lt;/em&gt;-amylase and &lt;em&gt;α&lt;/em&gt;-glucosidase inhibition, indicating possible antidiabetic potential. Compound &lt;strong&gt;5a&lt;/strong&gt; demonstrated significant anti-inflammatory activity (IC&lt;sub&gt;50&lt;/sub&gt; = 65.91 µg/mL), comparable to diclofenac sodium (IC&lt;sub&gt;50&lt;/sub&gt; = 64.15 µg/mL). Molecular dock","PeriodicalId":17081,"journal":{"name":"Journal of Sulfur Chemistry","volume":"47 5","pages":"Pages 852-884"},"PeriodicalIF":1.7,"publicationDate":"2026-09-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148981209","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}