Cas no 6398-74-9 (Acetic acid, (benzoylthio)-)
Acetic acid, (benzoylthio)- structure
Product Name:Acetic acid, (benzoylthio)-
CAS No:6398-74-9
MF:C9H8O3S
MW:196.223021507263
CID:425192
PubChem ID:5116533
Update Time:2025-04-19
Acetic acid, (benzoylthio)- Chemical and Physical Properties
Names and Identifiers
-
- Acetic acid, (benzoylthio)-
- 2-benzoylsulfanylacetic acid
- AKOS030240390
- 2-(benzoylsulfanyl)acetic acid
- 6398-74-9
- S-benzoylmercaptoacetic acid
- SCHEMBL1520392
- (benzoylsulfanyl)acetic acid
- AG-205/01756061
- MFCD00740205
- S-benzoylthioglycolic acid
- benzoylmercaptoacetic acid
- (Benzoylmercapto)acetic acid
- CHEMBL3221592
- DTXSID80408500
- VJRWULUDVUWCCQ-UHFFFAOYSA-N
-
- Inchi： 1S/C9H8O3S/c10-8(11)6-13-9(12)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,11)
- InChI Key： VJRWULUDVUWCCQ-UHFFFAOYSA-N
- SMILES： S(CC(=O)O)C(C1C=CC=CC=1)=O
Computed Properties
- Exact Mass: 196.01944
- Monoisotopic Mass: 196.01941529g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 13
- Rotatable Bond Count: 4
- Complexity: 197
- 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: 1.9
- Topological Polar Surface Area: 79.7?2
Experimental Properties
- PSA: 54.37
Acetic acid, (benzoylthio)- Related Literature
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Long Deng,Qian Zou,Biao Liu,Wenhui Ye,Chengfei Zhuo,Li Chen,Ze-Yuan Deng,Ya-Wei Fan,Jing Li Food Funct., 2018,9, 4234-4245
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Max Attwood,Hiroki Akutsu,Lee Martin,Toby J. Blundell,Pierre Le Maguere,Scott S. Turner Dalton Trans., 2021,50, 11843-11851
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Peiyuan Zeng,Xiaoxiao Wang,Ming Ye,Qiuyang Ma,Jianwen Li,Wanwan Wang,Baoyou Geng,Zhen Fang RSC Adv., 2016,6, 23074-23084
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David White,Sean R. Stowell Biomater. Sci., 2017,5, 463-474
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Andreas Nenning,Manuel Holzmann,Jürgen Fleig,Alexander K. Opitz Mater. Adv., 2021,2, 5422-5431
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