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

• ChemBase ID: 236865
• Molecular Formular: C8H5BrN2OS
• Molecular Mass: 257.1071
• Monoisotopic Mass: 255.93059579
• SMILES: n1c(noc1S)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)c1noc(n1)S
• InChI: InChI=1S/C8H5BrN2OS/c9-6-3-1-5(2-4-6)7-10-8(13)12-11-7/h1-4H,(H,10,11,13)
• InChIKey: WKMNOVCSPUZASJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17259821
• PubChem SID: 164292775
• PubChem CID: 62955634

CALCULATED PROPERTIES

• Acid pKa: 6.528228
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6488972
• LogD (pH = 7.4): 2.8619876
• Log P: 3.6863506
• Molar Refractivity: 67.1911 cm^3
• Polarizability: 21.643084 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.455

Product Information

• Purity: 95%