5-(3-nitrophenyl)-1,3,4-oxadiazole-2-thiol

• ChemBase ID: 249301
• Molecular Formular: C8H5N3O3S
• Molecular Mass: 223.2086
• Monoisotopic Mass: 223.00516204
• SMILES: o1c(nnc1S)c1cc([N+](=O)[O-])ccc1
• Canonical SMILES: Sc1nnc(o1)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C8H5N3O3S/c12-11(13)6-3-1-2-5(4-6)7-9-10-8(15)14-7/h1-4H,(H,10,15)
• InChIKey: WRBROPFHVKCQKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-nitrophenyl)-1,3,4-oxadiazole-2-thiol
• IUPAC Traditional name: 5-(3-nitrophenyl)-1,3,4-oxadiazole-2-thiol
• Synonyms: 5-(3-nitrophenyl)-1,3,4-oxadiazole-2-thiol

Database IDs

• CAS Number: 41421-07-2
• MDL Number: MFCD00207637
• PubChem SID: 164305211
• PubChem CID: 794891

CALCULATED PROPERTIES

• Acid pKa: 6.5024843
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.657345
• LogD (pH = 7.4): 0.8602075
• Log P: 1.6968971
• Molar Refractivity: 66.893 cm^3
• Polarizability: 20.74314 Å^3
• Polar Surface Area: 84.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.379

Product Information

• Purity: 95%