ethyl 1-methyl-2-sulfanyl-1H-imidazole-5-carboxylate

• ChemBase ID: 92067
• Molecular Formular: C7H10N2O2S
• Molecular Mass: 186.2315
• Monoisotopic Mass: 186.04629857
• SMILES: n1c(S)n(C)c(c1)C(=O)OCC
• Canonical SMILES: Cn1c(cnc1S)C(=O)OCC
• InChI: InChI=1S/C7H10N2O2S/c1-3-11-6(10)5-4-8-7(12)9(5)2/h4H,3H2,1-2H3,(H,8,12)
• InChIKey: IYPAKZVEOSENBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-methyl-2-sulfanyl-1H-imidazole-5-carboxylate
• IUPAC Traditional name: ethyl 3-methyl-2-sulfanylimidazole-4-carboxylate
• Synonyms: Ethyl 1-methyl-2-sulphanyl-1H-imidazole-5-carboxylate; Ethyl 1-methyl-2-thio-1H-imidazole-5-carboxylate

Database IDs

• MDL Number: MFCD00174370
• PubChem SID: 162078765
• PubChem CID: 2736441

CALCULATED PROPERTIES

• LogD (pH = 5.5): 1.1305304
• LogD (pH = 7.4): 0.9256206
• Log P: 1.1361951
• Molar Refractivity: 48.044 cm^3
• Polarizability: 18.285925 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 7.577669
• H Acceptors: 2
• H Donor: 1

PROPERTIES

Safety Information

• Storage Warning: Irritant