2-benzoylsulfanylacetic Acid

HCID 5116533CAS 6398-74-9
Substructure searchFind similar structures

Basic information

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 properties

XLogP
1.9
Topological polar surface area
79.7 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
4
Rotatable bonds
4
Heavy atoms
13

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)

Chemistry & industry

Suppliers16 total

上海仲因实业有限公司2537653158 16621191650 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
山东李比希生物医药科技有限公司17866677155 · [email protected]
吉林中科研伸科技有限公司18143011203 · [email protected]
山东李比希生物医药科技有限公司15318973357; 15318973357 · [email protected]

Related reactions

18 records
New reaction record

Linked notes

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