5-methylpyridine-2-thiol

• ChemBase ID: 257746
• Molecular Formular: C6H7NS
• Molecular Mass: 125.19148
• Monoisotopic Mass: 125.02992023
• SMILES: n1c(S)ccc(c1)C
• Canonical SMILES: Sc1ccc(cn1)C
• InChI: InChI=1S/C6H7NS/c1-5-2-3-6(8)7-4-5/h2-4H,1H3,(H,7,8)
• InChIKey: IYKXPOCKTZADOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methylpyridine-2-thiol
• IUPAC Traditional name: 5-methylpyridine-2-thiol
• Synonyms: 5-methylpyridine-2-thiol

Database IDs

• CAS Number: 18368-58-6
• MDL Number: MFCD02684159
• PubChem SID: 164313656
• PubChem CID: 4297321

CALCULATED PROPERTIES

• Acid pKa: 7.8883166
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9549445
• LogD (pH = 7.4): 1.8397478
• Log P: 1.9566594
• Molar Refractivity: 37.2656 cm^3
• Polarizability: 14.253851 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 0.367

Product Information

• Purity: 95%