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

• ChemBase ID: 76950
• Molecular Formular: C8H5BrN2OS
• Molecular Mass: 257.1071
• Monoisotopic Mass: 255.93059579
• SMILES: o1c(nnc1S)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)c1nnc(o1)S
• InChI: InChI=1S/C8H5BrN2OS/c9-6-3-1-5(2-4-6)7-10-11-8(13)12-7/h1-4H,(H,11,13)
• InChIKey: IAUFUSRGSRXPQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-bromophenyl)-1,3,4-oxadiazole-2-thiol
• IUPAC Traditional name: 5-(4-bromophenyl)-1,3,4-oxadiazole-2-thiol
• Synonyms: 5-(4-Bromophenyl)-1,3,4-oxadiazole-2-thiol; 5-(4-Bromo-phenyl)-[1,3,4]oxadiazole-2-thiol

Database IDs

• CAS Number: 41421-19-6
• MDL Number: MFCD00992518
• PubChem SID: 162041849
• PubChem CID: 745316

CALCULATED PROPERTIES

• Acid pKa: 6.6118193
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4945853
• LogD (pH = 7.4): 1.7619017
• Log P: 2.5256655
• Molar Refractivity: 67.1911 cm^3
• Polarizability: 21.643301 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.485

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%