1-[2-(methylsulfanyl)pyrimidin-4-yl]ethan-1-one

• ChemBase ID: 44833
• Molecular Formular: C7H8N2OS
• Molecular Mass: 168.21622
• Monoisotopic Mass: 168.03573389
• SMILES: n1c(nccc1C(=O)C)SC
• Canonical SMILES: CSc1nccc(n1)C(=O)C
• InChI: InChI=1S/C7H8N2OS/c1-5(10)6-3-4-8-7(9-6)11-2/h3-4H,1-2H3
• InChIKey: WXQMROLQWGTVBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(methylsulfanyl)pyrimidin-4-yl]ethan-1-one
• IUPAC Traditional name: 1-[2-(methylsulfanyl)pyrimidin-4-yl]ethanone
• Synonyms: 1-[2-(Methylsulfanyl)-4-pyrimidinyl]-1-ethanone; 4-Acetyl-2-(methylthio)pyrimidine; 1-(2-(Methylthio)pyrimidin-4-yl)ethanone

Database IDs

• CAS Number: 496863-48-0
• MDL Number: MFCD09263472
• PubChem SID: 162049596
• PubChem CID: 11658348

CALCULATED PROPERTIES

• Acid pKa: 14.666427
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3002342
• LogD (pH = 7.4): 1.3002365
• Log P: 1.3002365
• Molar Refractivity: 45.458 cm^3
• Polarizability: 17.211004 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >97%; 95+%; 97%