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

• ChemBase ID: 252847
• Molecular Formular: C5H8N2S
• Molecular Mass: 128.19542
• Monoisotopic Mass: 128.04081927
• SMILES: c1(n(ccn1)CC)S
• Canonical SMILES: CCn1ccnc1S
• InChI: InChI=1S/C5H8N2S/c1-2-7-4-3-6-5(7)8/h3-4H,2H2,1H3,(H,6,8)
• InChIKey: MDMNGFFWUZNOSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 10583-83-2
• MDL Number: MFCD08691180
• PubChem SID: 164308757
• PubChem CID: 12503264

CALCULATED PROPERTIES

• Acid pKa: 8.084272
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.97953284
• LogD (pH = 7.4): 1.1301445
• Log P: 1.212717
• Molar Refractivity: 36.1412 cm^3
• Polarizability: 13.805372 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78 - 80°C
• Hydrophobicity(logP): 0.189

Product Information

• Purity: 95%