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

• ChemBase ID: 244788
• Molecular Formular: C8H5BrN2OS
• Molecular Mass: 257.1071
• Monoisotopic Mass: 255.93059579
• SMILES: o1c(nnc1S)c1cc(Br)ccc1
• Canonical SMILES: Brc1cccc(c1)c1nnc(o1)S
• InChI: InChI=1S/C8H5BrN2OS/c9-6-3-1-2-5(4-6)7-10-11-8(13)12-7/h1-4H,(H,11,13)
• InChIKey: WZMCNMSXIKEYTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00806250
• PubChem SID: 164300698
• PubChem CID: 794839

CALCULATED PROPERTIES

• Acid pKa: 6.616786
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4949255
• LogD (pH = 7.4): 1.7652446
• Log P: 2.5256655
• Molar Refractivity: 67.1911 cm^3
• Polarizability: 21.644106 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

Product Information

• Purity: 95%