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

• ChemBase ID: 796803
• Molecular Formular: C12H9ClFNS
• Molecular Mass: 253.7229632
• Monoisotopic Mass: 253.01282619
• SMILES: n1c(cc(cc1)Cl)SCc1c(cccc1)F
• Canonical SMILES: Clc1ccnc(c1)SCc1ccccc1F
• InChI: InChI=1S/C12H9ClFNS/c13-10-5-6-15-12(7-10)16-8-9-3-1-2-4-11(9)14/h1-7H,8H2
• InChIKey: SFGWFABWUYQWQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1346707-43-4

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.3453984
• LogD (pH = 7.4): 4.345686
• Log P: 4.34569
• Molar Refractivity: 66.6565 cm^3
• Polarizability: 25.45871 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%