4-(methylsulfanyl)-1H-imidazole

• ChemBase ID: 52846
• Molecular Formular: C4H6N2S
• Molecular Mass: 114.16884
• Monoisotopic Mass: 114.0251692
• SMILES: c1nc(c[nH]1)SC
• Canonical SMILES: CSc1c[nH]cn1
• InChI: InChI=1S/C4H6N2S/c1-7-4-2-5-3-6-4/h2-3H,1H3,(H,5,6)
• InChIKey: NLIJIXLRIYPOHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(methylsulfanyl)-1H-imidazole
• IUPAC Traditional name: 4-(methylsulfanyl)-1H-imidazole
• Synonyms: 4-(Methylthio)-1H-imidazole

Database IDs

• CAS Number: 83553-60-0
• MDL Number: MFCD03844702
• PubChem SID: 162057609
• PubChem CID: 13084405

CALCULATED PROPERTIES

• Acid pKa: 12.994954
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.9155784
• LogD (pH = 7.4): 1.0748874
• Log P: 1.0774505
• Molar Refractivity: 32.0852 cm^3
• Polarizability: 12.046224 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%