6-(hydroxymethyl)-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one

• ChemBase ID: 88679
• Molecular Formular: C5H6N2O2S
• Molecular Mass: 158.17834
• Monoisotopic Mass: 158.01499844
• SMILES: [nH]1c(cc(=O)[nH]c1=S)CO
• Canonical SMILES: OCc1cc(=O)[nH]c(=S)[nH]1
• InChI: InChI=1S/C5H6N2O2S/c8-2-3-1-4(9)7-5(10)6-3/h1,8H,2H2,(H2,6,7,9,10)
• InChIKey: ZLWOEJXRQBEYFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(hydroxymethyl)-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one
• IUPAC Traditional name: 6-(hydroxymethyl)-2-sulfanylidene-1,3-dihydropyrimidin-4-one
• Synonyms: 6-(Hydroxymethyl)-2-thiouracil 98%

Database IDs

• MDL Number: MFCD01075203
• PubChem SID: 162075600
• PubChem CID: 2736584

CALCULATED PROPERTIES

• Acid pKa: 8.071888
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -0.8114078
• LogD (pH = 7.4): -0.89302003
• Log P: -0.8102587
• Molar Refractivity: 41.323 cm^3
• Polarizability: 15.409478 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant