2-(methylsulfanyl)-1H-imidazole-5-carbaldehyde

• ChemBase ID: 803081
• Molecular Formular: C5H6N2OS
• Molecular Mass: 142.17894
• Monoisotopic Mass: 142.02008382
• SMILES: [nH]1c(ncc1C=O)SC
• Canonical SMILES: CSc1ncc([nH]1)C=O
• InChI: InChI=1S/C5H6N2OS/c1-9-5-6-2-4(3-8)7-5/h2-3H,1H3,(H,6,7)
• InChIKey: VXHKRSFGTWKSCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylsulfanyl)-1H-imidazole-5-carbaldehyde
• IUPAC Traditional name: 2-(methylsulfanyl)-3H-imidazole-4-carbaldehyde
• Synonyms: 2-(METHYLSULFANYL)-1H-IMIDAZOLE-5-CARBALDEHYDE

CALCULATED PROPERTIES

• Acid pKa: 8.215085
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.79008347
• LogD (pH = 7.4): 0.7458422
• Log P: 0.7997464
• Molar Refractivity: 37.7065 cm^3
• Polarizability: 13.977301 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%