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

• ChemBase ID: 797254
• Molecular Formular: C10H14ClNS
• Molecular Mass: 215.74286
• Monoisotopic Mass: 215.05354813
• SMILES: n1c(cc(cc1)Cl)SCC(CC)C
• Canonical SMILES: CC(CC)CSc1cc(Cl)ccn1
• InChI: InChI=1S/C10H14ClNS/c1-3-8(2)7-13-10-6-9(11)4-5-12-10/h4-6,8H,3,7H2,1-2H3
• InChIKey: XRKTZUNCDIJVLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-[(2-methylbutyl)sulfanyl]pyridine
• IUPAC Traditional name: 4-chloro-2-[(2-methylbutyl)sulfanyl]pyridine
• Synonyms: 4-Chloro-2-((2-Methylbutyl)thio)pyridine

Database IDs

• CAS Number: 1346707-31-0

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.167055
• LogD (pH = 7.4): 4.1673822
• Log P: 4.1673865
• Molar Refractivity: 60.1727 cm^3
• Polarizability: 23.563665 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%