ethyl 2-sulfanyl-1H-imidazole-4-carboxylate

• ChemBase ID: 90787
• Molecular Formular: C6H8N2O2S
• Molecular Mass: 172.20492
• Monoisotopic Mass: 172.03064851
• SMILES: n1c(S)[nH]cc1C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c[nH]c(n1)S
• InChI: InChI=1S/C6H8N2O2S/c1-2-10-5(9)4-3-7-6(11)8-4/h3H,2H2,1H3,(H2,7,8,11)
• InChIKey: PONOGPICUOALRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-sulfanyl-1H-imidazole-4-carboxylate
• IUPAC Traditional name: ethyl 2-sulfanyl-1H-imidazole-4-carboxylate
• Synonyms: 4-Ethoxycarbonyl-1H-imidazole-2-thiol; Ethyl 2-mercapto-1H-imidazole-4-carboxylate; Ethyl 2-thio-1H-imidazole-4-carboxylate; ethyl 2-mercapto-1H-imidazole-4-carboxylate

Database IDs

• CAS Number: 64038-64-8
• MDL Number: MFCD00068042
• PubChem SID: 162077518
• PubChem CID: 2736338

CALCULATED PROPERTIES

• Acid pKa: 7.460336
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.172975
• LogD (pH = 7.4): 0.9203649
• Log P: 1.1783682
• Molar Refractivity: 42.8978 cm^3
• Polarizability: 16.537073 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%