2-chloro-6-(phenylsulfanyl)pyridine-4-carbonitrile

• ChemBase ID: 86675
• Molecular Formular: C12H7ClN2S
• Molecular Mass: 246.71538
• Monoisotopic Mass: 246.00184691
• SMILES: n1c(cc(cc1Sc1ccccc1)C#N)Cl
• Canonical SMILES: N#Cc1cc(Sc2ccccc2)nc(c1)Cl
• InChI: InChI=1S/C12H7ClN2S/c13-11-6-9(8-14)7-12(15-11)16-10-4-2-1-3-5-10/h1-7H
• InChIKey: UCPIRZJDXHPFEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-(phenylsulfanyl)pyridine-4-carbonitrile
• IUPAC Traditional name: 2-chloro-6-(phenylsulfanyl)pyridine-4-carbonitrile
• Synonyms: 2-chloro-6-(phenylthio)isonicotinonitrile

Database IDs

• MDL Number: MFCD00221254
• PubChem SID: 162073791
• PubChem CID: 2799846

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.2190986
• LogD (pH = 7.4): 4.2190986
• Log P: 4.2190986
• Molar Refractivity: 68.4864 cm^3
• Polarizability: 25.832329 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true