1-(5-chloropyridin-3-yl)ethane-1-thione

• ChemBase ID: 71200
• Molecular Formular: C7H6ClNS
• Molecular Mass: 171.64724
• Monoisotopic Mass: 170.99094788
• SMILES: C(=S)(C)c1cncc(c1)Cl
• Canonical SMILES: CC(=S)c1cc(Cl)cnc1
• InChI: InChI=1S/C7H6ClNS/c1-5(10)6-2-7(8)4-9-3-6/h2-4H,1H3
• InChIKey: AKUPFQNTDIJUMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-chloropyridin-3-yl)ethane-1-thione
• IUPAC Traditional name: 1-(5-chloropyridin-3-yl)ethanethione
• Synonyms: 1-(5-Chloropyridin-3-yl)ethanethione

Database IDs

• PubChem SID: 162103808
• PubChem CID: 71299916

CALCULATED PROPERTIES

• Acid pKa: 14.823162
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8065847
• LogD (pH = 7.4): 1.8071282
• Log P: 1.8071352
• Molar Refractivity: 47.0996 cm^3
• Polarizability: 18.41443 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