4-ethyl-1H-imidazole-2-thiol

• ChemBase ID: 238790
• Molecular Formular: C5H8N2S
• Molecular Mass: 128.19542
• Monoisotopic Mass: 128.04081927
• SMILES: n1c([nH]cc1CC)S
• Canonical SMILES: CCc1c[nH]c(n1)S
• InChI: InChI=1S/C5H8N2S/c1-2-4-3-6-5(8)7-4/h3H,2H2,1H3,(H2,6,7,8)
• InChIKey: VZYFMUNEXWSMSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-1H-imidazole-2-thiol
• IUPAC Traditional name: 4-ethyl-1H-imidazole-2-thiol
• Synonyms: 4-ethyl-1H-imidazole-2-thiol

Database IDs

• MDL Number: MFCD04034666
• PubChem SID: 164294700
• PubChem CID: 20259031

CALCULATED PROPERTIES

• Acid pKa: 8.176501
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.2296675
• LogD (pH = 7.4): 1.3956168
• Log P: 1.464139
• Molar Refractivity: 35.7143 cm^3
• Polarizability: 13.809415 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165°C
• Hydrophobicity(logP): 1.612

Product Information

• Purity: 95%