5-nitro-1-phenyl-1H-1,3-benzodiazole-2-thiol

• ChemBase ID: 233242
• Molecular Formular: C13H9N3O2S
• Molecular Mass: 271.29446
• Monoisotopic Mass: 271.04154754
• SMILES: c1(nc2c(n1c1ccccc1)ccc([N+](=O)[O-])c2)S
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)nc(n2c1ccccc1)S
• InChI: InChI=1S/C13H9N3O2S/c17-16(18)10-6-7-12-11(8-10)14-13(19)15(12)9-4-2-1-3-5-9/h1-8H,(H,14,19)
• InChIKey: AIHFDVZZSAZCQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-1-phenyl-1H-1,3-benzodiazole-2-thiol
• IUPAC Traditional name: 5-nitro-1-phenyl-1,3-benzodiazole-2-thiol
• Synonyms: 5-nitro-1-phenyl-1H-benzimidazole-2-thiol

Database IDs

• MDL Number: MFCD04635930
• PubChem SID: 164289152
• PubChem CID: 3863654

CALCULATED PROPERTIES

• Acid pKa: 7.661586
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7007551
• LogD (pH = 7.4): 3.5209785
• Log P: 3.704
• Molar Refractivity: 84.7699 cm^3
• Polarizability: 29.847202 Å^3
• Polar Surface Area: 63.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.11

Product Information

• Purity: 95%