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

• ChemBase ID: 101162
• Molecular Formular: C12H12N2OS
• Molecular Mass: 232.30148
• Monoisotopic Mass: 232.06703401
• SMILES: n1(c(ncc1C=O)SC)Cc1ccccc1
• Canonical SMILES: CSc1ncc(n1Cc1ccccc1)C=O
• InChI: InChI=1S/C12H12N2OS/c1-16-12-13-7-11(9-15)14(12)8-10-5-3-2-4-6-10/h2-7,9H,8H2,1H3
• InChIKey: FELACOPTUQTZRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 479400-30-1
• MDL Number: MFCD04974046
• PubChem SID: 162087892
• PubChem CID: 343414

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7422092
• LogD (pH = 7.4): 2.7478235
• Log P: 2.7478955
• Molar Refractivity: 67.2158 cm^3
• Polarizability: 25.303488 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%