6-chloropyridine-3-thiol

• ChemBase ID: 799165
• Molecular Formular: C5H4ClNS
• Molecular Mass: 145.60996
• Monoisotopic Mass: 144.97529781
• SMILES: n1cc(ccc1Cl)S
• Canonical SMILES: Clc1ccc(cn1)S
• InChI: InChI=1S/C5H4ClNS/c6-5-2-1-4(8)3-7-5/h1-3,8H
• InChIKey: HCDCXEQCZNVOSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloropyridine-3-thiol
• IUPAC Traditional name: 6-chloropyridine-3-thiol
• Synonyms: 6-chloropyridine-3-thiol

Database IDs

• CAS Number: 558466-12-9

CALCULATED PROPERTIES

• Acid pKa: 4.8548846
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.0057598
• LogD (pH = 7.4): 0.27735916
• Log P: 1.6730025
• Molar Refractivity: 37.777 cm^3
• Polarizability: 14.409837 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%