4-chloro-2-(pentan-2-ylsulfanyl)pyridine

• ChemBase ID: 795762
• Molecular Formular: C10H14ClNS
• Molecular Mass: 215.74286
• Monoisotopic Mass: 215.05354813
• SMILES: n1c(cc(cc1)Cl)SC(C)CCC
• Canonical SMILES: CC(Sc1cc(Cl)ccn1)CCC
• InChI: InChI=1S/C10H14ClNS/c1-3-4-8(2)13-10-7-9(11)5-6-12-10/h5-8H,3-4H2,1-2H3
• InChIKey: AFAUXKCWFSPALZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(pentan-2-ylsulfanyl)pyridine
• IUPAC Traditional name: 4-chloro-2-(pentan-2-ylsulfanyl)pyridine
• Synonyms: 4-Chloro-2-(pentan-2-ylthio)pyridine

Database IDs

• CAS Number: 1346707-32-1

CALCULATED PROPERTIES

• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.1149054
• LogD (pH = 7.4): 4.115207
• Log P: 4.115211
• Molar Refractivity: 60.1691 cm^3
• Polarizability: 23.564125 Å^3

PROPERTIES

Product Information

• Purity: 98%