4-chloro-2-[(2,2-dimethylpropyl)sulfanyl]pyridine

• ChemBase ID: 797189
• Molecular Formular: C10H14ClNS
• Molecular Mass: 215.74286
• Monoisotopic Mass: 215.05354813
• SMILES: n1c(cc(cc1)Cl)SCC(C)(C)C
• Canonical SMILES: CC(CSc1nccc(c1)Cl)(C)C
• InChI: InChI=1S/C10H14ClNS/c1-10(2,3)7-13-9-6-8(11)4-5-12-9/h4-6H,7H2,1-3H3
• InChIKey: OYCNKYJCWCAXPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-[(2,2-dimethylpropyl)sulfanyl]pyridine
• IUPAC Traditional name: 4-chloro-2-[(2,2-dimethylpropyl)sulfanyl]pyridine
• Synonyms: 4-Chloro-2-(neopentylthio)pyridine

Database IDs

• CAS Number: 1346707-34-3

CALCULATED PROPERTIES

• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.1004896
• LogD (pH = 7.4): 4.100815
• Log P: 4.1008186
• Molar Refractivity: 59.9698 cm^3
• Polarizability: 23.56371 Å^3

PROPERTIES

Product Information

• Purity: 97%