2H-imidazole-2-thiol

• ChemBase ID: 801343
• Molecular Formular: C3H4N2S
• Molecular Mass: 100.14226
• Monoisotopic Mass: 100.00951914
• SMILES: N1=CC=NC1S
• Canonical SMILES: SC1N=CC=N1
• InChI: InChI=1S/C3H4N2S/c6-3-4-1-2-5-3/h1-3,6H
• InChIKey: BZVBQWQDSDMKHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H-imidazole-2-thiol
• IUPAC Traditional name: 2H-imidazole-2-thiol
• Synonyms: 2H-IMIDAZOLE-2-THIOL

CALCULATED PROPERTIES

• Acid pKa: 8.013086
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8804531
• LogD (pH = 7.4): 1.794516
• Log P: 1.8816932
• Molar Refractivity: 27.1267 cm^3
• Polarizability: 10.063324 Å^3
• Polar Surface Area: 24.72 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%