6-methyl-2-sulfanylpyrimidin-4-ol

• ChemBase ID: 798846
• Molecular Formular: C5H6N2OS
• Molecular Mass: 142.17894
• Monoisotopic Mass: 142.02008382
• SMILES: c1c(nc(nc1C)S)O
• Canonical SMILES: Cc1cc(O)nc(n1)S
• InChI: InChI=1S/C5H6N2OS/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9)
• InChIKey: HWGBHCRJGXAGEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-sulfanylpyrimidin-4-ol
• IUPAC Traditional name: methyl thiouracil
• Synonyms: 2-mercapto-6-methyl-pyrimidin-4-ol

Database IDs

• CAS Number: 56-04-2

CALCULATED PROPERTIES

• Acid pKa: 8.572561
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2436321
• LogD (pH = 7.4): 1.2164499
• Log P: 1.243991
• Molar Refractivity: 37.564 cm^3
• Polarizability: 14.008363 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%