4-chloro-2-[(2-methylpropyl)sulfanyl]pyridine

• ChemBase ID: 795763
• Molecular Formular: C9H12ClNS
• Molecular Mass: 201.71628
• Monoisotopic Mass: 201.03789807
• SMILES: n1c(cc(cc1)Cl)SCC(C)C
• Canonical SMILES: CC(CSc1nccc(c1)Cl)C
• InChI: InChI=1S/C9H12ClNS/c1-7(2)6-12-9-5-8(10)3-4-11-9/h3-5,7H,6H2,1-2H3
• InChIKey: JKXBIDZNVMWKIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-[(2-methylpropyl)sulfanyl]pyridine
• IUPAC Traditional name: 4-chloro-2-[(2-methylpropyl)sulfanyl]pyridine
• Synonyms: 4-Chloro-2-(isobutylthio)pyridine

Database IDs

• CAS Number: 1346707-26-3

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7224863
• LogD (pH = 7.4): 3.7228138
• Log P: 3.722818
• Molar Refractivity: 55.5717 cm^3
• Polarizability: 21.722376 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%