2-(ethylsulfanyl)-1-methyl-1H-imidazole-5-carbaldehyde

• ChemBase ID: 39761
• Molecular Formular: C7H10N2OS
• Molecular Mass: 170.2321
• Monoisotopic Mass: 170.05138395
• SMILES: c1(n(c(cn1)C=O)C)SCC
• Canonical SMILES: Cn1c(SCC)ncc1C=O
• InChI: InChI=1S/C7H10N2OS/c1-3-11-7-8-4-6(5-10)9(7)2/h4-5H,3H2,1-2H3
• InChIKey: JKAYYYSBZJAEII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethylsulfanyl)-1-methyl-1H-imidazole-5-carbaldehyde
• IUPAC Traditional name: 2-(ethylsulfanyl)-3-methylimidazole-4-carbaldehyde
• Synonyms: 2-(Ethylsulfanyl)-1-methyl-1H-imidazole-5-carbaldehyde; 2-Ethylsulphanyl-1-methyl-1H-imidazole-5-carboxaldehyde

Database IDs

• CAS Number: 191411-48-0
• MDL Number: MFCD06797369
• PubChem SID: 161003068
• PubChem CID: 2763310

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2702376
• LogD (pH = 7.4): 1.2763735
• Log P: 1.2764524
• Molar Refractivity: 47.401 cm^3
• Polarizability: 17.56574 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%