4-methylpyridine-2-thiol

• ChemBase ID: 799136
• Molecular Formular: C6H7NS
• Molecular Mass: 125.19148
• Monoisotopic Mass: 125.02992023
• SMILES: n1c(cc(cc1)C)S
• Canonical SMILES: Cc1ccnc(c1)S
• InChI: InChI=1S/C6H7NS/c1-5-2-3-7-6(8)4-5/h2-4H,1H3,(H,7,8)
• InChIKey: KGYJCSZMSPBJFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylpyridine-2-thiol
• IUPAC Traditional name: 4-methylpyridine-2-thiol
• Synonyms: 4-methylpyridine-2-thiol

Database IDs

• CAS Number: 18368-65-5

CALCULATED PROPERTIES

• Acid pKa: 7.841738
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9547517
• LogD (pH = 7.4): 1.8284472
• Log P: 1.9566594
• Molar Refractivity: 37.2656 cm^3
• Polarizability: 14.253293 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%