1-methyl-2-{[(2-nitrophenyl)methyl]sulfanyl}-1H-imidazole

• ChemBase ID: 259053
• Molecular Formular: C11H11N3O2S
• Molecular Mass: 249.28894
• Monoisotopic Mass: 249.05719761
• SMILES: [N+](=O)(c1c(CSc2n(ccn2)C)cccc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccccc1CSc1nccn1C
• InChI: InChI=1S/C11H11N3O2S/c1-13-7-6-12-11(13)17-8-9-4-2-3-5-10(9)14(15)16/h2-7H,8H2,1H3
• InChIKey: JQMTWRNGPMWTHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-{[(2-nitrophenyl)methyl]sulfanyl}-1H-imidazole
• IUPAC Traditional name: 1-methyl-2-{[(2-nitrophenyl)methyl]sulfanyl}imidazole
• Synonyms: 1-methyl-2-{[(2-nitrophenyl)methyl]sulfanyl}-1H-imidazole

Database IDs

• MDL Number: MFCD11857927
• PubChem SID: 164314963
• PubChem CID: 40823633

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7827513
• LogD (pH = 7.4): 2.9488914
• Log P: 2.9515984
• Molar Refractivity: 68.1282 cm^3
• Polarizability: 25.280102 Å^3
• Polar Surface Area: 63.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86 - 88°C
• Hydrophobicity(logP): 2.363

Product Information

• Purity: 95%