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

• ChemBase ID: 41314
• Molecular Formular: C6H8N2O2S
• Molecular Mass: 172.20492
• Monoisotopic Mass: 172.03064851
• SMILES: c1(n(c(nc1)S)C)C(=O)OC
• Canonical SMILES: Cn1c(cnc1S)C(=O)OC
• InChI: InChI=1S/C6H8N2O2S/c1-8-4(5(9)10-2)3-7-6(8)11/h3H,1-2H3,(H,7,11)
• InChIKey: MXRBCICJILKUCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-methyl-2-sulfanyl-1H-imidazole-5-carboxylate
• IUPAC Traditional name: methyl 3-methyl-2-sulfanylimidazole-4-carboxylate
• Synonyms: Methyl 1-methyl-2-sulfanyl-1H-imidazole-5-carboxylate; Methyl 2-mercapto-1-methyl-1H-imidazole-5-carboxylate

Database IDs

• CAS Number: 68892-07-9
• MDL Number: MFCD00206762
• PubChem SID: 162046077
• PubChem CID: 2821214

CALCULATED PROPERTIES

• Acid pKa: 7.4585795
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7726165
• LogD (pH = 7.4): 0.52061504
• Log P: 0.7793871
• Molar Refractivity: 43.2954 cm^3
• Polarizability: 16.459421 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205 - 207 °C; 205-207°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 97%; 98%