Basic information
- CAS
62167-00-4- Standard SMILES
O=C(S)Cc1ccccc1- InChIKey
IXOFPUCWZCAFJX-UHFFFAOYSA-N- Molecular formula
- C8H8OS
- Average molar mass
- 152.22 g/mol
- Monoisotopic mass
- 152.02958605
Names & identifiers
- Preferred name
- Benzeneethanethioic acid
- IUPAC
- 2-phenylethanethioic S-acid
Names & synonyms
benzeneethanethioic acid62167-00-4DTXSID60274487RefChem:324666DTXCID30225966benzylthiocarboxylic acidphenylethanethioic S-acid2-phenylethanethioic O-acidSCHEMBL698264SCHEMBL698265SCHEMBL1096270SCHEMBL3984107
Show more names
SCHEMBL6384326CHEMBL6198863AKOS006324069
Database identifiers
- CAS
62167-00-4- PubChem CID
- 7631
- DTXSID
DTXSID60274487- ChEMBL
CHEMBL6198863- Nikkaji
- J1.457.213I
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 18.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 116
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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