2-{[(4-nitrophenyl)methyl]sulfanyl}-1H-1,3-benzodiazole

• ChemBase ID: 113124
• Molecular Formular: C14H11N3O2S
• Molecular Mass: 285.32104
• Monoisotopic Mass: 285.05719761
• SMILES: c1(nc2c([nH]1)cccc2)SCc1ccc([N+](=O)[O-])cc1
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)CSc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C14H11N3O2S/c18-17(19)11-7-5-10(6-8-11)9-20-14-15-12-3-1-2-4-13(12)16-14/h1-8H,9H2,(H,15,16)
• InChIKey: GQKNIBASRJXHPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(4-nitrophenyl)methyl]sulfanyl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-{[(4-nitrophenyl)methyl]sulfanyl}-1H-1,3-benzodiazole
• Synonyms: 2-[(4-Nitrobenzyl)thio]-1H-benzimidazole

Database IDs

• MDL Number: MFCD00422158
• PubChem SID: 162097702
• PubChem CID: 689422

CALCULATED PROPERTIES

• Acid pKa: 10.435297
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.1112804
• LogD (pH = 7.4): 4.1320233
• Log P: 4.1326504
• Molar Refractivity: 79.1872 cm^3
• Polarizability: 30.997028 Å^3
• Polar Surface Area: 74.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.97

Product Information

• Purity: 95+%