Basic information
- CAS
61150-43-4- Standard SMILES
N#CCc1ccccc1Sc1ccc(Cl)c(C(F)(F)F)c1- InChIKey
AMRSHQSZVHXFGU-UHFFFAOYSA-N- Molecular formula
- C15H9ClF3NS
- Average molar mass
- 327.8 g/mol
- Monoisotopic mass
- 327.0096326
Names & identifiers
- Preferred name
- (2-{[4-Chloro-3-(trifluoromethyl)phenyl]sulfanyl}phenyl)acetonitrile
- IUPAC
- 2-[2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanylphenyl]acetonitrile
Names & synonyms
(2-{[4-Chloro-3-(trifluoromethyl)phenyl]sulfanyl}phenyl)acetonitrile61150-43-4SCHEMBL11487521DTXSID00495018AMRSHQSZVHXFGU-UHFFFAOYSA-N
Database identifiers
- CAS
61150-43-4- PubChem CID
- 12374612
- DTXSID
DTXSID00495018
Properties
Computed structural properties
- XLogP
- 5.2
- Topological polar surface area
- 49.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 392
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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