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

• ChemBase ID: 796350
• Molecular Formular: C11H9ClN2S
• Molecular Mass: 236.72056
• Monoisotopic Mass: 236.01749698
• SMILES: n1c(cc(cc1)Cl)SCc1ccncc1
• Canonical SMILES: Clc1ccnc(c1)SCc1ccncc1
• InChI: InChI=1S/C11H9ClN2S/c12-10-3-6-14-11(7-10)15-8-9-1-4-13-5-2-9/h1-7H,8H2
• InChIKey: XWPDRCCCPYSFHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-{[(pyridin-4-yl)methyl]sulfanyl}pyridine
• IUPAC Traditional name: 4-chloro-2-[(pyridin-4-ylmethyl)sulfanyl]pyridine
• Synonyms: 4-Chloro-2-((pyridin-4-ylMethyl)thio)pyridine

Database IDs

• CAS Number: 1346707-84-3

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.87313
• LogD (pH = 7.4): 2.9836526
• Log P: 2.9853156
• Molar Refractivity: 64.2832 cm^3
• Polarizability: 24.89217 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%