1-cyclopentyl-6-hydroxy-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one

• ChemBase ID: 232172
• Molecular Formular: C9H12N2O2S
• Molecular Mass: 212.26878
• Monoisotopic Mass: 212.06194863
• SMILES: c1(=S)n(c(cc(=O)[nH]1)O)C1CCCC1
• Canonical SMILES: Oc1cc(=O)[nH]c(=S)n1C1CCCC1
• InChI: InChI=1S/C9H12N2O2S/c12-7-5-8(13)11(9(14)10-7)6-3-1-2-4-6/h5-6,13H,1-4H2,(H,10,12,14)
• InChIKey: KKHUVYYAKIYTTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopentyl-6-hydroxy-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one
• IUPAC Traditional name: 1-cyclopentyl-6-hydroxy-2-sulfanylidene-3H-pyrimidin-4-one
• Synonyms: 1-Cyclopentyl-6-hydroxy-2-thioxo-2,3-dihydro-1H-pyrimidin-4-one

Database IDs

• MDL Number: MFCD04606910
• PubChem SID: 164288082
• PubChem CID: 2442142

CALCULATED PROPERTIES

• Acid pKa: 7.5368686
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.744987
• LogD (pH = 7.4): 1.5121255
• Log P: 1.7489381
• Molar Refractivity: 66.5486 cm^3
• Polarizability: 22.026243 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.115

Product Information

• Purity: 95%