5-methoxy-2-methylpyrimidine-4-thiol

• ChemBase ID: 117159
• Molecular Formular: C6H8N2OS
• Molecular Mass: 156.20552
• Monoisotopic Mass: 156.03573389
• SMILES: n1c(c(cnc1C)OC)S
• Canonical SMILES: COc1cnc(nc1S)C
• InChI: InChI=1S/C6H8N2OS/c1-4-7-3-5(9-2)6(10)8-4/h3H,1-2H3,(H,7,8,10)
• InChIKey: CZHGBPGGMIKTBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-2-methylpyrimidine-4-thiol
• IUPAC Traditional name: 5-methoxy-2-methylpyrimidine-4-thiol
• Synonyms: 5-methoxy-2-methylpyrimidine-4-thiol

Database IDs

• PubChem SID: 162107148
• PubChem CID: 13158864

CALCULATED PROPERTIES

• Acid pKa: 7.134664
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.053158
• LogD (pH = 7.4): 0.63677573
• Log P: 1.0628244
• Molar Refractivity: 42.1332 cm^3
• Polarizability: 15.901073 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.709

Product Information

• Purity: 95+%