2-sulfanyl-4,5-dihydro-1H-imidazole-4,5-diol

• ChemBase ID: 120449
• Molecular Formular: C3H6N2O2S
• Molecular Mass: 134.15694
• Monoisotopic Mass: 134.01499844
• SMILES: N1=C(NC(C1O)O)S
• Canonical SMILES: SC1=NC(C(N1)O)O
• InChI: InChI=1S/C3H6N2O2S/c6-1-2(7)5-3(8)4-1/h1-2,6-7H,(H2,4,5,8)
• InChIKey: HVXHULQXOUOVJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-sulfanyl-4,5-dihydro-1H-imidazole-4,5-diol
• IUPAC Traditional name: 2-sulfanyl-4,5-dihydro-1H-imidazole-4,5-diol
• Synonyms: 2-mercapto-4,5-dihydro-1H-imidazole-4,5-diol

Database IDs

• PubChem SID: 162214802
• PubChem CID: 2771893

CALCULATED PROPERTIES

• Acid pKa: 6.836727
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -0.39036924
• LogD (pH = 7.4): -0.938971
• Log P: -0.37223607
• Molar Refractivity: 29.6755 cm^3
• Polarizability: 11.843564 Å^3
• Polar Surface Area: 64.85 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true