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

• ChemBase ID: 88678
• Molecular Formular: C5H6N2O2S
• Molecular Mass: 158.17834
• Monoisotopic Mass: 158.01499844
• SMILES: [nH]1cc(c(=O)[nH]c1=S)CO
• Canonical SMILES: OCc1c[nH]c(=S)[nH]c1=O
• InChI: InChI=1S/C5H6N2O2S/c8-2-3-1-6-5(10)7-4(3)9/h1,8H,2H2,(H2,6,7,9,10)
• InChIKey: ANMAXDCIDVNRHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(hydroxymethyl)-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one
• IUPAC Traditional name: 5-(hydroxymethyl)-2-sulfanylidene-1,3-dihydropyrimidin-4-one
• Synonyms: 2,3-Dihydro-5-(hydroxymethyl)-2-thioxopyrimidin-4(1H)-one; 5-(Hydroxymethyl)-2-thiouracil 98%

Database IDs

• CAS Number: 93185-31-0
• MDL Number: MFCD01075202
• PubChem SID: 162075599
• PubChem CID: 2736582

CALCULATED PROPERTIES

• Acid pKa: 7.990907
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -0.85202634
• LogD (pH = 7.4): -0.9485376
• Log P: -0.8506421
• Molar Refractivity: 40.092 cm^3
• Polarizability: 15.409355 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant