2-sulfanyl-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one

• ChemBase ID: 115525
• Molecular Formular: C5H3F3N2OS
• Molecular Mass: 196.1503296
• Monoisotopic Mass: 195.99181839
• SMILES: c1(nc([nH]c(=O)c1)S)C(F)(F)F
• Canonical SMILES: FC(c1nc(S)[nH]c(=O)c1)(F)F
• InChI: InChI=1S/C5H3F3N2OS/c6-5(7,8)2-1-3(11)10-4(12)9-2/h1H,(H2,9,10,11,12)
• InChIKey: YZAOETRYQWFEOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-sulfanyl-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-sulfanyl-6-(trifluoromethyl)-3H-pyrimidin-4-one
• Synonyms: 2-mercapto-6-(trifluoromethyl)pyrimidin-4(3H)-one

Database IDs

• MDL Number: MFCD02255712
• PubChem SID: 162101447
• PubChem CID: 1239796

CALCULATED PROPERTIES

• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 5.973687
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1627622
• LogD (pH = 7.4): 0.30128905
• Log P: 1.2781885
• Molar Refractivity: 39.1386 cm^3
• Polarizability: 13.689726 Å^3

PROPERTIES

Physical Property

• Partition Coefficient: 1.04976

Product Information

• Purity: 95+%