6-phenyl-2-sulfanyl-3,4-dihydropyrimidin-4-one

• ChemBase ID: 115539
• Molecular Formular: C10H8N2OS
• Molecular Mass: 204.24832
• Monoisotopic Mass: 204.03573389
• SMILES: n1c([nH]c(=O)cc1c1ccccc1)S
• Canonical SMILES: O=c1cc(nc([nH]1)S)c1ccccc1
• InChI: InChI=1S/C10H8N2OS/c13-9-6-8(11-10(14)12-9)7-4-2-1-3-5-7/h1-6H,(H2,11,12,13,14)
• InChIKey: XEKNACRTWJHOCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00847526
• PubChem SID: 162100102
• PubChem CID: 697057

CALCULATED PROPERTIES

• Acid pKa: 6.6511183
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.7482995
• LogD (pH = 7.4): 1.1028283
• Log P: 1.775732
• Molar Refractivity: 58.3011 cm^3
• Polarizability: 21.806873 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.075

Product Information

• Purity: 95+%