1-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]propan-2-one

• ChemBase ID: 310805
• Molecular Formular: C9H12N2OS
• Molecular Mass: 196.26938
• Monoisotopic Mass: 196.06703401
• SMILES: c1(nc(cc(n1)C)C)SCC(=O)C
• Canonical SMILES: CC(=O)CSc1nc(C)cc(n1)C
• InChI: InChI=1S/C9H12N2OS/c1-6-4-7(2)11-9(10-6)13-5-8(3)12/h4H,5H2,1-3H3
• InChIKey: BRXZVEDIAJUHAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]propan-2-one
• IUPAC Traditional name: 1-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]propan-2-one
• Synonyms: 1-[(4,6-dimethyl-2-pyrimidinyl)thio]acetone hydrochloride

Database IDs

• CAS Number: 348138-15-8
• MDL Number: MFCD00726035

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1118478
• LogD (pH = 7.4): 1.1157045
• Log P: 1.1157539
• Molar Refractivity: 54.3935 cm^3
• Polarizability: 20.74541 Å^3
• Polar Surface Area: 42.85 Å^2