5,6-dimethyl-2-sulfanylpyrimidin-4-ol

• ChemBase ID: 91516
• Molecular Formular: C6H8N2OS
• Molecular Mass: 156.20552
• Monoisotopic Mass: 156.03573389
• SMILES: n1c(nc(c(c1C)C)O)S
• Canonical SMILES: Sc1nc(C)c(c(n1)O)C
• InChI: InChI=1S/C6H8N2OS/c1-3-4(2)7-6(10)8-5(3)9/h1-2H3,(H2,7,8,9,10)
• InChIKey: MEAKRQUSGACTFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethyl-2-sulfanylpyrimidin-4-ol
• IUPAC Traditional name: 5,6-dimethyl-2-sulfanylpyrimidin-4-ol
• Synonyms: 5,6-Dimethyl-4-hydroxy-2-mercaptopyrimidine; 5,6-dimethyl-2-sulfanylpyrimidin-4-ol

Database IDs

• MDL Number: MFCD00269435
• PubChem SID: 162078215
• PubChem CID: 2736249

CALCULATED PROPERTIES

• Acid pKa: 8.92154
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.757252
• LogD (pH = 7.4): 1.744892
• Log P: 1.7574124
• Molar Refractivity: 42.6052 cm^3
• Polarizability: 15.766441 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 276 - 278°C
• Hydrophobicity(logP): -0.637

Product Information

• Purity: 95%