4-sulfanylidene-1H,2H,3H,4H,5H,6H,7H-cyclopenta[d]pyrimidin-2-one

• ChemBase ID: 114419
• Molecular Formular: C7H8N2OS
• Molecular Mass: 168.21622
• Monoisotopic Mass: 168.03573389
• SMILES: [nH]1c(=S)c2c([nH]c1=O)CCC2
• Canonical SMILES: S=c1[nH]c(=O)[nH]c2c1CCC2
• InChI: InChI=1S/C7H8N2OS/c10-7-8-5-3-1-2-4(5)6(11)9-7/h1-3H2,(H2,8,9,10,11)
• InChIKey: DEYBWHFFIAAFCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-sulfanylidene-1H,2H,3H,4H,5H,6H,7H-cyclopenta[d]pyrimidin-2-one
• IUPAC Traditional name: 4-sulfanylidene-1H,3H,5H,6H,7H-cyclopenta[d]pyrimidin-2-one
• Synonyms: 4-thioxo-1,3,4,5,6,7-hexahydro-2H-cyclopenta[d]pyrimidin-2-one

Database IDs

• MDL Number: MFCD12917535
• PubChem SID: 162099560
• PubChem CID: 17014144

CALCULATED PROPERTIES

• Acid pKa: 7.9379764
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.6894349
• LogD (pH = 7.4): 0.5819235
• Log P: 0.69099826
• Molar Refractivity: 46.8582 cm^3
• Polarizability: 17.709082 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.448

Product Information

• Purity: 95+%