Basic information
- CAS
328117-93-7- Standard SMILES
N#Cc1c(-c2ccc(Cl)cc2)cc(-c2ccccc2)nc1SCc1ccccc1- InChIKey
DKQCPAQQKITQIJ-UHFFFAOYSA-N- Molecular formula
- C25H17ClN2S
- Average molar mass
- 412.9 g/mol
Names & identifiers
- Preferred name
- 2-Benzylsulfanyl-4-(4-chlorophenyl)-6-phenylpyridine-3-carbonitrile
- IUPAC
- 2-benzylsulfanyl-4-(4-chlorophenyl)-6-phenylpyridine-3-carbonitrile
- English name
- 2-(benzylsulfanyl)-4-(4-chlorophenyl)-6-phenylnicotinonitrile
- Molecular formula
- C25H17ClN2S
- Molecular weight
- 412.93
Names & synonyms
328117-93-72-benzylsulfanyl-4-(4-chlorophenyl)-6-phenylpyridine-3-carbonitrile2-(benzylsulfanyl)-4-(4-chlorophenyl)-6-phenylnicotinonitrile2-(benzylsulfanyl)-4-(4-chlorophenyl)-6-phenylpyridine-3-carbonitrileOprea1_489491Oprea1_657378STK791135AKOS001578370AE-848/32950025SR-01000394822SR-01000394822-12-(benzylthio)-4-(4-chlorophenyl)-6-phenylnicotinonitrile
Show more names
3-Pyridinecarbonitrile, 4-(4-chlorophenyl)-6-phenyl-2-[(phenylmethyl)thio]-
Database identifiers
- CAS
328117-93-7
Properties
Computed structural properties
- XLogP
- 6.8
- Topological polar surface area
- 62 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 540
Physicochemical properties
- Melting point
- 194 · 194-196 °C(Solv: acetic acid (64-19-7))
- Boiling point
- 591.2 · 591.2±50.0 °C(Predicted)
- Density
- 1.32 · 1.32±0.1 g/cm3(Predicted)
- pka
- -0.79 · -0.79±0.30(Predicted)
Chemistry & industry
Suppliers3 total
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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