2-chloro-6-(methylsulfanyl)pyridine

• ChemBase ID: 308483
• Molecular Formular: C6H6ClNS
• Molecular Mass: 159.63654
• Monoisotopic Mass: 158.99094788
• SMILES: n1c(SC)cccc1Cl
• Canonical SMILES: CSc1cccc(n1)Cl
• InChI: InChI=1S/C6H6ClNS/c1-9-6-4-2-3-5(7)8-6/h2-4H,1H3
• InChIKey: KVYNCXZSIHYSDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-(methylsulfanyl)pyridine
• IUPAC Traditional name: 2-chloro-6-(methylsulfanyl)pyridine
• Synonyms: 2-chloro-6-(methylthio)pyridine

Database IDs

• CAS Number: 77145-64-3
• MDL Number: MFCD00173422

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8024695
• LogD (pH = 7.4): 2.80247
• Log P: 2.80247
• Molar Refractivity: 42.8396 cm^3
• Polarizability: 16.263348 Å^3
• Polar Surface Area: 12.89 Å^2