Cas no 5977-80-0 (4-Methylthiobenzoic acid methyl ester)
5977-80-0 structure
Product Name:4-Methylthiobenzoic acid methyl ester
CAS No:5977-80-0
MF:C9H10OS
MW:166.240101337433
CID:2189539
PubChem ID:12275533
Update Time:2025-04-21
4-Methylthiobenzoic acid methyl ester Chemical and Physical Properties
Names and Identifiers
-
- 4-Methylthiobenzoic acid methyl ester
- SCHEMBL9436697
- DB-306103
- 5977-80-0
- 4-methyl-thiobenzoic acid O-methyl ester
-
- Inchi： 1S/C9H10OS/c1-7-3-5-8(6-4-7)9(11)10-2/h3-6H,1-2H3
- InChI Key： QDCGALYJVNRRBA-UHFFFAOYSA-N
- SMILES： S=C(C1C=CC(C)=CC=1)OC
Computed Properties
- Exact Mass: 166.04523611Da
- Monoisotopic Mass: 166.04523611Da
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 11
- Rotatable Bond Count: 2
- Complexity: 136
- 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: 3.3
- Topological Polar Surface Area: 41.3?2
4-Methylthiobenzoic acid methyl ester Related Literature
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Fereshteh Bayat Environ. Sci.: Nano, 2021,8, 367-389
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A. B. F. da Silva,K. Capelle Phys. Chem. Chem. Phys., 2009,11, 4564-4569
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Yukiya Kitayama Polym. Chem., 2014,5, 2784-2792
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Denis V. Korchagin,Elena A. Yureva,Alexander V. Akimov,Eugenii Ya. Misochko,Gennady V. Shilov,Artem D. Talantsev,Roman B. Morgunov,Alexander A. Shakin,Sergey M. Aldoshin,Boris S. Tsukerblat Dalton Trans., 2017,46, 7540-7548
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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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