1-(6-chloropyridin-3-yl)ethane-1-thione

• ChemBase ID: 71199
• Molecular Formular: C7H6ClNS
• Molecular Mass: 171.64724
• Monoisotopic Mass: 170.99094788
• SMILES: C(=S)(C)c1cnc(cc1)Cl
• Canonical SMILES: Clc1ccc(cn1)C(=S)C
• InChI: InChI=1S/C7H6ClNS/c1-5(10)6-2-3-7(8)9-4-6/h2-4H,1H3
• InChIKey: PPTNQWFGCLDNOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-chloropyridin-3-yl)ethane-1-thione
• IUPAC Traditional name: 1-(6-chloropyridin-3-yl)ethanethione
• Synonyms: 1-(6-Chloropyridin-3-yl)ethanethione

Database IDs

• PubChem SID: 162103807
• PubChem CID: 71299915

CALCULATED PROPERTIES

• Acid pKa: 14.981829
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0273085
• LogD (pH = 7.4): 2.0273123
• Log P: 2.0273123
• Molar Refractivity: 48.1609 cm^3
• Polarizability: 18.461655 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false