4-chloro-2-{[(4-chlorophenyl)methyl]sulfanyl}pyridine

• ChemBase ID: 796336
• Molecular Formular: C12H9Cl2NS
• Molecular Mass: 270.17756
• Monoisotopic Mass: 268.98327565
• SMILES: n1c(cc(cc1)Cl)SCc1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)CSc1nccc(c1)Cl
• InChI: InChI=1S/C12H9Cl2NS/c13-10-3-1-9(2-4-10)8-16-12-7-11(14)5-6-15-12/h1-7H,8H2
• InChIKey: KXTLPSBPOMVHKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-{[(4-chlorophenyl)methyl]sulfanyl}pyridine
• IUPAC Traditional name: 4-chloro-2-{[(4-chlorophenyl)methyl]sulfanyl}pyridine
• Synonyms: 4-Chloro-2-((4-chlorobenzyl)thio)pyridine

Database IDs

• CAS Number: 1346707-51-4

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.8067403
• LogD (pH = 7.4): 4.807029
• Log P: 4.8070326
• Molar Refractivity: 71.2449 cm^3
• Polarizability: 27.657957 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%