4-(methylsulfanyl)-1,2-dihydropyrimidin-2-one

• ChemBase ID: 310061
• Molecular Formular: C5H6N2OS
• Molecular Mass: 142.17894
• Monoisotopic Mass: 142.02008382
• SMILES: n1c(=O)[nH]ccc1SC
• Canonical SMILES: CSc1cc[nH]c(=O)n1
• InChI: InChI=1S/C5H6N2OS/c1-9-4-2-3-6-5(8)7-4/h2-3H,1H3,(H,6,7,8)
• InChIKey: NALHPVUWRWEAQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(methylsulfanyl)-1,2-dihydropyrimidin-2-one
• IUPAC Traditional name: 4-(methylsulfanyl)-1H-pyrimidin-2-one
• Synonyms: 4-(methylthio)-2(1H)-pyrimidinone

Database IDs

• CAS Number: 129618-62-8
• MDL Number: MFCD07732327

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.41235414
• LogD (pH = 7.4): 0.38384598
• Log P: 0.41273338
• Molar Refractivity: 37.069 cm^3
• Polarizability: 14.019082 Å^3
• Polar Surface Area: 41.46 Å^2