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

• ChemBase ID: 231911
• Molecular Formular: C8H5BrN2OS
• Molecular Mass: 257.1071
• Monoisotopic Mass: 255.93059579
• SMILES: c1(oc(nn1)S)c1c(Br)cccc1
• Canonical SMILES: Sc1nnc(o1)c1ccccc1Br
• InChI: InChI=1S/C8H5BrN2OS/c9-6-4-2-1-3-5(6)7-10-11-8(13)12-7/h1-4H,(H,11,13)
• InChIKey: UIURODGFCJJJFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00758519
• PubChem SID: 164287821
• PubChem CID: 774387

CALCULATED PROPERTIES

• Acid pKa: 6.630521
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4958477
• LogD (pH = 7.4): 1.7744974
• Log P: 2.5256655
• Molar Refractivity: 67.1911 cm^3
• Polarizability: 21.648716 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200 - 202°C
• Hydrophobicity(logP): 2.185

Product Information

• Purity: 95%