1-(2-ethyl-4-methyl-6-sulfanylpyrimidin-5-yl)ethan-1-one

• ChemBase ID: 253725
• Molecular Formular: C9H12N2OS
• Molecular Mass: 196.26938
• Monoisotopic Mass: 196.06703401
• SMILES: c1(c(c(nc(n1)CC)C)C(=O)C)S
• Canonical SMILES: CCc1nc(C)c(c(n1)S)C(=O)C
• InChI: InChI=1S/C9H12N2OS/c1-4-7-10-5(2)8(6(3)12)9(13)11-7/h4H2,1-3H3,(H,10,11,13)
• InChIKey: VMYIXFZQJDKMSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-ethyl-4-methyl-6-sulfanylpyrimidin-5-yl)ethan-1-one
• IUPAC Traditional name: 1-(2-ethyl-4-methyl-6-sulfanylpyrimidin-5-yl)ethanone
• Synonyms: 1-(2-ethyl-4-mercapto-6-methylpyrimidin-5-yl)ethanone

Database IDs

• CAS Number: 13995-64-7
• MDL Number: MFCD09702175
• PubChem SID: 164309635
• PubChem CID: 13016356

CALCULATED PROPERTIES

• Acid pKa: 7.3835855
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5745002
• LogD (pH = 7.4): 1.2864803
• Log P: 1.580018
• Molar Refractivity: 55.2912 cm^3
• Polarizability: 20.71399 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.08

Product Information

• Purity: 95%