4-chloro-2-{[(3-fluorophenyl)methyl]sulfanyl}pyridine

• ChemBase ID: 796310
• Molecular Formular: C12H9ClFNS
• Molecular Mass: 253.7229632
• Monoisotopic Mass: 253.01282619
• SMILES: n1c(cc(cc1)Cl)SCc1cc(ccc1)F
• Canonical SMILES: Fc1cccc(c1)CSc1nccc(c1)Cl
• InChI: InChI=1S/C12H9ClFNS/c13-10-4-5-15-12(7-10)16-8-9-2-1-3-11(14)6-9/h1-7H,8H2
• InChIKey: CWNLCXFGWRBMBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-{[(3-fluorophenyl)methyl]sulfanyl}pyridine
• IUPAC Traditional name: 4-chloro-2-{[(3-fluorophenyl)methyl]sulfanyl}pyridine
• Synonyms: 4-Chloro-2-((3-fluorobenzyl)thio)pyridine

Database IDs

• CAS Number: 1346707-44-5

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.3453975
• LogD (pH = 7.4): 4.345686
• Log P: 4.34569
• Molar Refractivity: 66.6565 cm^3
• Polarizability: 25.458809 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%