3-chloropyridine-2-thiol

• ChemBase ID: 43088
• Molecular Formular: C5H4ClNS
• Molecular Mass: 145.60996
• Monoisotopic Mass: 144.97529781
• SMILES: c1(ncccc1Cl)S
• Canonical SMILES: Clc1cccnc1S
• InChI: InChI=1S/C5H4ClNS/c6-4-2-1-3-7-5(4)8/h1-3H,(H,7,8)
• InChIKey: YZJSKNMPZQWOMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloropyridine-2-thiol
• IUPAC Traditional name: 3-chloropyridine-2-thiol
• Synonyms: 3-Chloro-2-pyridinethiol; 3-Chloropyridine-2-thiol

Database IDs

• CAS Number: 5897-94-9; 5897-97-9
• MDL Number: MFCD00661364
• PubChem SID: 162047851
• PubChem CID: 13476973

CALCULATED PROPERTIES

• Acid pKa: 6.6767616
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0202537
• LogD (pH = 7.4): 1.3273194
• Log P: 2.0472827
• Molar Refractivity: 37.0292 cm^3
• Polarizability: 14.389445 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198 - 200 °C; 198-200°C; 204 - 206°C
• Hydrophobicity(logP): 0.581

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95%