1-(4-fluorophenyl)-5-nitro-1H-1,3-benzodiazole-2-thiol

• ChemBase ID: 233852
• Molecular Formular: C13H8FN3O2S
• Molecular Mass: 289.2849232
• Monoisotopic Mass: 289.03212573
• SMILES: c1(n(c2c(n1)cc([N+](=O)[O-])cc2)c1ccc(cc1)F)S
• Canonical SMILES: Fc1ccc(cc1)n1c(S)nc2c1ccc(c2)[N+](=O)[O-]
• InChI: InChI=1S/C13H8FN3O2S/c14-8-1-3-9(4-2-8)16-12-6-5-10(17(18)19)7-11(12)15-13(16)20/h1-7H,(H,15,20)
• InChIKey: RAPULFCSUNZDDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-5-nitro-1H-1,3-benzodiazole-2-thiol
• IUPAC Traditional name: 1-(4-fluorophenyl)-5-nitro-1,3-benzodiazole-2-thiol
• Synonyms: 1-(4-fluorophenyl)-5-nitro-1H-benzimidazole-2-thiol

Database IDs

• MDL Number: MFCD04625495
• PubChem SID: 164289762
• PubChem CID: 4982863

CALCULATED PROPERTIES

• Acid pKa: 7.2817087
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8362355
• LogD (pH = 7.4): 3.4950233
• Log P: 3.8435
• Molar Refractivity: 84.9863 cm^3
• Polarizability: 29.498919 Å^3
• Polar Surface Area: 63.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.258

Product Information

• Purity: 95%