Basic information
- CAS
439096-60-3- Standard SMILES
N#Cc1c(SCc2ccccc2)nc(-c2ccc(Br)cc2)c2c1CCC2- InChIKey
PGHPNYJGTCGNSQ-UHFFFAOYSA-N- Molecular formula
- C22H17BrN2S
- Average molar mass
- 421.4 g/mol
Names & identifiers
- Preferred name
- 3-(benzylsulfanyl)-1-(4-bromophenyl)-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile
- IUPAC
- 3-benzylsulfanyl-1-(4-bromophenyl)-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile
- English name
- 3-(Benzylsulfanyl)-1-(4-bromophenyl)-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile
- Molecular formula
- C22H17BrN2S
- Molecular weight
- 421.35
Names & synonyms
439096-60-33-(benzylsulfanyl)-1-(4-bromophenyl)-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile3-(benzylsulfanyl)-1-(4-bromophenyl)-5H,6H,7H-cyclopenta[c]pyridine-4-carbonitrile3-benzylsulfanyl-1-(4-bromophenyl)-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrileAKOS0050867662T-03123-(Benzylthio)-1-(4-bromophenyl)-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile5H-Cyclopenta[c]pyridine-4-carbonitrile, 1-(4-bromophenyl)-6,7-dihydro-3-[(phenylmethyl)thio]-
Database identifiers
- CAS
439096-60-3
Properties
Computed structural properties
- XLogP
- 6.1
- Topological polar surface area
- 62 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 504
Physicochemical properties
- Boiling point
- 567.3 · 567.3±50.0 °C(Predicted)
- Density
- 1.48 · 1.48±0.1 g/cm3(Predicted)
- pka
- -0.01 · -0.01±0.20(Predicted)
Chemistry & industry
Suppliers3 total
Ryan Scientific, Inc.[email protected]
Key Organics Ltd.[email protected]
BIONET-INTER[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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