2-{[(4-chloropyridin-2-yl)sulfanyl]methyl}benzonitrile

• ChemBase ID: 797002
• Molecular Formular: C13H9ClN2S
• Molecular Mass: 260.74196
• Monoisotopic Mass: 260.01749698
• SMILES: c1(c(cccc1)CSc1nccc(c1)Cl)C#N
• Canonical SMILES: N#Cc1ccccc1CSc1nccc(c1)Cl
• InChI: InChI=1S/C13H9ClN2S/c14-12-5-6-16-13(7-12)17-9-11-4-2-1-3-10(11)8-15/h1-7H,9H2
• InChIKey: POWBKTNBZGPTKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(4-chloropyridin-2-yl)sulfanyl]methyl}benzonitrile
• IUPAC Traditional name: 2-{[(4-chloropyridin-2-yl)sulfanyl]methyl}benzonitrile
• Synonyms: 2-(((4-Chloropyridin-2-yl)thio)Methyl)benzonitrile

Database IDs

• CAS Number: 1346707-53-6

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.058792
• LogD (pH = 7.4): 4.0590806
• Log P: 4.059084
• Molar Refractivity: 72.1617 cm^3
• Polarizability: 27.620699 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%