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

• ChemBase ID: 795675
• Molecular Formular: C11H14ClNS
• Molecular Mass: 227.75356
• Monoisotopic Mass: 227.05354813
• SMILES: n1c(cc(cc1)Cl)SCC1CCCC1
• Canonical SMILES: Clc1ccnc(c1)SCC1CCCC1
• InChI: InChI=1S/C11H14ClNS/c12-10-5-6-13-11(7-10)14-8-9-3-1-2-4-9/h5-7,9H,1-4,8H2
• InChIKey: SXYDJFWDXNYNFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1346707-41-2

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.1478977
• LogD (pH = 7.4): 4.1482253
• Log P: 4.1482296
• Molar Refractivity: 62.9715 cm^3
• Polarizability: 24.67686 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%