6-{[(4-chlorophenyl)sulfanyl]methyl}-2-sulfanyl-3,4-dihydropyrimidin-4-one

• ChemBase ID: 34162
• Molecular Formular: C11H9ClN2OS2
• Molecular Mass: 284.78496
• Monoisotopic Mass: 283.9844826
• SMILES: [nH]1c(nc(cc1=O)CSc1ccc(cc1)Cl)S
• Canonical SMILES: Clc1ccc(cc1)SCc1cc(=O)[nH]c(n1)S
• InChI: InChI=1S/C11H9ClN2OS2/c12-7-1-3-9(4-2-7)17-6-8-5-10(15)14-11(16)13-8/h1-5H,6H2,(H2,13,14,15,16)
• InChIKey: YWBVXRBPAQCKNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[(4-chlorophenyl)sulfanyl]methyl}-2-sulfanyl-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 6-{[(4-chlorophenyl)sulfanyl]methyl}-2-sulfanyl-3H-pyrimidin-4-one
• Synonyms: 6-{[(4-Chlorophenyl)thio]methyl}-2-mercaptopyrimidin-4(3H)-one

Database IDs

• MDL Number: MFCD02255714
• PubChem SID: 160997469
• PubChem CID: 873673

CALCULATED PROPERTIES

• Acid pKa: 6.3979263
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.0495949
• LogD (pH = 7.4): 2.2903752
• Log P: 3.0973895
• Molar Refractivity: 75.5444 cm^3
• Polarizability: 28.514065 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false