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

• ChemBase ID: 118637
• Molecular Formular: C7H8N2OS
• Molecular Mass: 168.21622
• Monoisotopic Mass: 168.03573389
• SMILES: [nH]1c(=O)c2c(nc1S)CCC2
• Canonical SMILES: Sc1nc2CCCc2c(=O)[nH]1
• InChI: InChI=1S/C7H8N2OS/c10-6-4-2-1-3-5(4)8-7(11)9-6/h1-3H2,(H2,8,9,10,11)
• InChIKey: BKZNWILEYOKDSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-sulfanyl-3H,4H,5H,6H,7H-cyclopenta[d]pyrimidin-4-one
• IUPAC Traditional name: 2-sulfanyl-3H,5H,6H,7H-cyclopenta[d]pyrimidin-4-one
• Synonyms: 2-mercapto-3,5,6,7-tetrahydro-4H-cyclopenta[d]pyrimidin-4-one

Database IDs

• MDL Number: MFCD02355518
• PubChem SID: 162099115
• PubChem CID: 687726

CALCULATED PROPERTIES

• Acid pKa: 6.703016
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1098061
• LogD (pH = 7.4): 0.4906814
• Log P: 1.1342472
• Molar Refractivity: 45.516 cm^3
• Polarizability: 16.965765 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.684

Product Information

• Purity: 95+%