6-methylpyrimidine-4-thiol

• ChemBase ID: 118752
• Molecular Formular: C5H6N2S
• Molecular Mass: 126.17954
• Monoisotopic Mass: 126.0251692
• SMILES: n1c(cc(nc1)C)S
• Canonical SMILES: Cc1ncnc(c1)S
• InChI: InChI=1S/C5H6N2S/c1-4-2-5(8)7-3-6-4/h2-3H,1H3,(H,6,7,8)
• InChIKey: HCADPDLQEAZJJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methylpyrimidine-4-thiol
• IUPAC Traditional name: 6-methylpyrimidine-4-thiol
• Synonyms: 6-methylpyrimidine-4-thiol

Database IDs

• MDL Number: MFCD00496776
• PubChem SID: 162098732
• PubChem CID: 4557596

CALCULATED PROPERTIES

• Acid pKa: 7.258978
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.86149174
• LogD (pH = 7.4): 0.5134843
• Log P: 0.86877036
• Molar Refractivity: 35.6371 cm^3
• Polarizability: 13.358158 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.72

Product Information

• Purity: 95+%