2-(methylsulfanyl)pyrimidin-4-ol

• ChemBase ID: 63767
• Molecular Formular: C5H6N2OS
• Molecular Mass: 142.17894
• Monoisotopic Mass: 142.02008382
• SMILES: c1cnc(nc1O)SC
• Canonical SMILES: CSc1nc(O)ccn1
• InChI: InChI=1S/C5H6N2OS/c1-9-5-6-3-2-4(8)7-5/h2-3H,1H3,(H,6,7,8)
• InChIKey: UYHSQVMHSFXUOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylsulfanyl)pyrimidin-4-ol
• IUPAC Traditional name: 2-(methylsulfanyl)pyrimidin-4-ol
• Synonyms: 2-Methylthiopyrimidin-4-ol

Database IDs

• CAS Number: 5751-20-2
• MDL Number: MFCD00047373
• PubChem SID: 162029506
• PubChem CID: 79823

CALCULATED PROPERTIES

• Acid pKa: 12.772786
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6475976
• LogD (pH = 7.4): 1.6476285
• Log P: 1.6476308
• Molar Refractivity: 37.7216 cm^3
• Polarizability: 14.085351 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%