Basic information
- CAS
138165-80-7- Standard SMILES
O=C(O)C(CSCc1ccccc1)CC(F)(F)F- InChIKey
HMMTWZHCRQBUST-UHFFFAOYSA-N- Molecular formula
- C12H13F3O2S
- Average molar mass
- 278.29 g/mol
- Monoisotopic mass
- 278.05883532
Names & identifiers
- Preferred name
- 2-[[(Phenylmethyl)thio]methyl]-4,4,4-trifluorobutyric acid
- IUPAC
- 2-(benzylsulfanylmethyl)-4,4,4-trifluorobutanoic acid
Names & synonyms
2-[[(Phenylmethyl)thio]methyl]-4,4,4-trifluorobutyric acidSCHEMBL7413493DTXSID001190743138165-80-72-[(Benzylsulfanyl)methyl]-4,4,4-trifluorobutanoic acid4,4,4-Trifluoro-2-[[(phenylmethyl)thio]methyl]butanoic acid
Database identifiers
- CAS
138165-80-7- PubChem CID
- 19938461
- DTXSID
DTXSID001190743
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 62.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 263
Related reactions
4 records
Compound notes
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