Basic information
- CAS
55819-78-8- Standard SMILES
CC(=O)Sc1ccccc1C(=O)O- InChIKey
HIHUAMSKWMGUNW-UHFFFAOYSA-N- Molecular formula
- C9H8O3S
- Average molar mass
- 196.22 g/mol
- Monoisotopic mass
- 196.01941529
Names & identifiers
- Preferred name
- 2-(Acetylthio)benzoic acid
- IUPAC
- 2-acetylsulfanylbenzoic acid
- English name
- 2-(Acetylthio)benzoic acid
- Molecular formula
- C9H8O3S
- Molecular weight
- 196.22
Names & synonyms
2-(Acetylthio)benzoic acid55819-78-8Acetylthiosalicylic acidBenzoic acid, o-mercapto-, acetateo-Mercaptobenzoic acid acetateBenzoic acid, 2-(acetylthio)-thioaspirinS-acetylthiosalicylic acidUNII-09HZA2Q5EA09HZA2Q5EABRN 2643031NSC-49190
Show more names
2-(acetylsulfanyl)benzoic acid
DTXSID30204413O-(ACETYLTHIO)BENZOIC ACID1-10-00-00056 (Beilstein Handbook Reference)NSC 491902-(ACETYLMERCAPTO)BENZOIC ACID2-MERCAPTOBENZOIC ACID S-ACETATERefChem:84551DTXCID30126904
Database identifiers
- CAS
55819-78-8- PubChem CID
- 96035
- DTXSID
DTXSID30204413- ChEMBL
CHEMBL5619010- UNII
- 09HZA2Q5EA
- Nikkaji
- J87.226A
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 79.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 215
Physicochemical properties
- FDA UNII
- 9 HZA2Q5EA · 09HZA2Q5EA
Chemistry & industry
Suppliers1 total
上海贺康生物技术有限公司17721021104 18939837085 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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