5-nitro-1-[3-(trifluoromethyl)phenyl]-1H-1,3-benzodiazole-2-thiol

• ChemBase ID: 233848
• Molecular Formular: C14H8F3N3O2S
• Molecular Mass: 339.2924296
• Monoisotopic Mass: 339.02893217
• SMILES: c1(n(c2c(n1)cc([N+](=O)[O-])cc2)c1cc(C(F)(F)F)ccc1)S
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)nc(n2c1cccc(c1)C(F)(F)F)S
• InChI: InChI=1S/C14H8F3N3O2S/c15-14(16,17)8-2-1-3-9(6-8)19-12-5-4-10(20(21)22)7-11(12)18-13(19)23/h1-7H,(H,18,23)
• InChIKey: DDYSDPWKGASINW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-1-[3-(trifluoromethyl)phenyl]-1H-1,3-benzodiazole-2-thiol
• IUPAC Traditional name: 5-nitro-1-[3-(trifluoromethyl)phenyl]-1,3-benzodiazole-2-thiol
• Synonyms: 5-nitro-1-[3-(trifluoromethyl)phenyl]-1H-benzimidazole-2-thiol

Database IDs

• MDL Number: MFCD04625501
• PubChem SID: 164289758
• PubChem CID: 3682003

CALCULATED PROPERTIES

• Acid pKa: 7.1091714
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.5762024
• LogD (pH = 7.4): 4.1396313
• Log P: 4.5868
• Molar Refractivity: 90.7436 cm^3
• Polarizability: 30.8867 Å^3
• Polar Surface Area: 63.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.024

Product Information

• Purity: 95%