Basic information
- CAS
1025-94-1- Standard SMILES
O=C(O)c1ccccc1SCCc1ccccc1- InChIKey
BAAPLKBZYLCPNA-UHFFFAOYSA-N- Molecular formula
- C15H14O2S
- Average molar mass
- 258.3 g/mol
- Monoisotopic mass
- 258.07145086
Names & identifiers
- Preferred name
- 2-[(2-Phenylethyl)sulfanyl]benzoic acid
- IUPAC
- 2-(2-phenylethylsulfanyl)benzoic acid
Names & synonyms
1025-94-12-[(2-Phenylethyl)sulfanyl]benzoic acidDTXSID00494920AKOS000146638
Database identifiers
- CAS
1025-94-1- PubChem CID
- 12372645
- DTXSID
DTXSID00494920- Nikkaji
- J2.542.860I
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 62.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 261
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…