2-(methylsulfanyl)-4-phenyl-1H-imidazole

• ChemBase ID: 236307
• Molecular Formular: C10H10N2S
• Molecular Mass: 190.2648
• Monoisotopic Mass: 190.05646933
• SMILES: n1c([nH]cc1c1ccccc1)SC
• Canonical SMILES: CSc1[nH]cc(n1)c1ccccc1
• InChI: InChI=1S/C10H10N2S/c1-13-10-11-7-9(12-10)8-5-3-2-4-6-8/h2-7H,1H3,(H,11,12)
• InChIKey: SCDFQOARUYGTJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylsulfanyl)-4-phenyl-1H-imidazole
• IUPAC Traditional name: 2-(methylsulfanyl)-4-phenyl-1H-imidazole
• Synonyms: 2-(methylsulfanyl)-4-phenyl-1H-imidazole

Database IDs

• MDL Number: MFCD08050850
• PubChem SID: 164292217
• PubChem CID: 3904984

CALCULATED PROPERTIES

• Acid pKa: 12.028477
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.166867
• LogD (pH = 7.4): 3.19987
• Log P: 3.2003186
• Molar Refractivity: 56.0092 cm^3
• Polarizability: 23.059721 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 132°C
• Hydrophobicity(logP): 3.208

Product Information

• Purity: 95%