Cas no 501378-36-5 (2-mercapto-3,5-dimethylBenzoic acid)
501378-36-5 structure
Product Name:2-mercapto-3,5-dimethylBenzoic acid
CAS No:501378-36-5
MF:C9H10O2S
MW:182.239501476288
CID:2118129
PubChem ID:22939285
Update Time:2025-04-21
2-mercapto-3,5-dimethylBenzoic acid Chemical and Physical Properties
Names and Identifiers
-
- 2-mercapto-3,5-dimethylBenzoic acid
- Benzoic acid, 2-Mercapto-3,5-diMethyl-
- 2-MERCAPTO-3,5-DIMETHYL-BENZOICACID
- SCHEMBL2956523
- VDSZTQVTDQOAST-UHFFFAOYSA-N
- 3,5-dimethyl-2-sulfanylbenzoic acid
- DB-071114
- 2-Mercapto-3,5-dimethyl-benzoic acid
- 501378-36-5
-
- Inchi： 1S/C9H10O2S/c1-5-3-6(2)8(12)7(4-5)9(10)11/h3-4,12H,1-2H3,(H,10,11)
- InChI Key： VDSZTQVTDQOAST-UHFFFAOYSA-N
- SMILES： SC1C(C(=O)O)=CC(C)=CC=1C
Computed Properties
- Exact Mass: 182.04015073g/mol
- Monoisotopic Mass: 182.04015073g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 12
- Rotatable Bond Count: 1
- Complexity: 181
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 2.3
- Topological Polar Surface Area: 38.3?2
2-mercapto-3,5-dimethylBenzoic acid Related Literature
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Hongxia Li,Aikifa Raza,Qiaoyu Ge,Jin-You Lu,TieJun Zhang Soft Matter, 2020,16, 6841-6849
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Yi Cao,Yujiao Xiahou,Lixiang Xing,Xiang Zhang,Hong Li,ChenShou Wu,Haibing Xia Nanoscale, 2020,12, 20456-20466
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Xing Zhao,Lu Bai,Rui-Ying Bao,Zheng-Ying Liu,Ming-Bo Yang,Wei Yang RSC Adv., 2017,7, 46297-46305
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Eléonore Resongles,Corinne Casiot,Fran?oise Elbaz-Poulichet,Rémi Freydier,Odile Bruneel,Christine Piot,Sophie Delpoux,Aurélie Volant,Angélique Desoeuvre Environ. Sci.: Processes Impacts, 2013,15, 1536-1544
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Craig A. Kelly,David R. Rosseinsky Phys. Chem. Chem. Phys., 2001,3, 2086-2090
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