4-methylpyrimidine-2-thiol

• ChemBase ID: 255807
• Molecular Formular: C5H6N2S
• Molecular Mass: 126.17954
• Monoisotopic Mass: 126.0251692
• SMILES: c1(nc(ccn1)C)S
• Canonical SMILES: Cc1ccnc(n1)S
• InChI: InChI=1S/C5H6N2S/c1-4-2-3-6-5(8)7-4/h2-3H,1H3,(H,6,7,8)
• InChIKey: BVPHXTUEZOQIBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00044579
• PubChem SID: 164311717
• PubChem CID: 854156

CALCULATED PROPERTIES

• Acid pKa: 9.1307745
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9529687
• LogD (pH = 7.4): 0.94540244
• Log P: 0.95309883
• Molar Refractivity: 35.2696 cm^3
• Polarizability: 13.374219 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 264 - 265°C
• Hydrophobicity(logP): 1.188

Product Information

• Purity: 95%