2-benzoylsulfanylacetic Acid
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Basic information
- CAS
6398-74-9- Standard SMILES
O=C(O)CSC(=O)c1ccccc1- InChIKey
VJRWULUDVUWCCQ-UHFFFAOYSA-N- Molecular formula
- C9H8O3S
- Average molar mass
- 196.22 g/mol
- Monoisotopic mass
- 196.01941512
Names & identifiers
- Preferred name
- 2-benzoylsulfanylacetic Acid
- IUPAC
- 2-benzoylsulfanylacetic acid
- English name
- Acetic acid, (benzoylthio)-
- Molecular formula
- C9H8O3S
- Molecular weight
- 196.22
Names & synonyms
6398-74-92-benzoylsulfanylacetic Acid2-(benzoylthio)acetic acidS-benzoylmercaptoacetic acidAcetic acid, (benzoylthio)-(Benzoylmercapto)acetic acid(benzoylsulfanyl)acetic acid2-(benzoylsulfanyl)acetic acidbenzoylmercaptoacetic acidS-benzoylthioglycolic acidSCHEMBL1520392CHEMBL3221592
Show more names
Acetic acid, 2-(benzoylthio)-
DTXSID80408500VJRWULUDVUWCCQ-UHFFFAOYSA-NMFCD00740205AKOS030240390AG-205/01756061
Database identifiers
- CAS
6398-74-9- PubChem CID
- 5116533
- DTXSID
DTXSID80408500- ChEMBL
CHEMBL3221592- Nikkaji
- J646.125E
Properties
Computed structural propertiesFilling in
- XLogP
- 1.9
- Topological polar surface area
- 79.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 197
Physicochemical properties
- Melting point
- 64 °C · 64 °C
- Boiling point
- 204 °C · 204 °C(Press: 20 Torr)
- Density
- 1.343 · 1.343±0.06 g/cm3(Predicted)
- pka
- 3.03 · 3.03±0.10(Predicted)
Related reactions
18 records
Compound notes
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