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

• ChemBase ID: 796117
• Molecular Formular: C13H12ClNOS
• Molecular Mass: 265.75848
• Monoisotopic Mass: 265.03281269
• SMILES: n1c(cc(cc1)Cl)SCc1c(cccc1)OC
• Canonical SMILES: COc1ccccc1CSc1nccc(c1)Cl
• InChI: InChI=1S/C13H12ClNOS/c1-16-12-5-3-2-4-10(12)9-17-13-8-11(14)6-7-15-13/h2-8H,9H2,1H3
• InChIKey: RYOQHZBHPDDUIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1346707-46-7

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.0450253
• LogD (pH = 7.4): 4.045313
• Log P: 4.0453167
• Molar Refractivity: 72.9033 cm^3
• Polarizability: 28.308582 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%