2-(3-bromothiophen-2-yl)-1,3,4-oxadiazole

• ChemBase ID: 90640
• Molecular Formular: C6H3BrN2OS
• Molecular Mass: 231.06982
• Monoisotopic Mass: 229.91494573
• SMILES: s1c(c(cc1)Br)c1nnco1
• Canonical SMILES: Brc1ccsc1c1nnco1
• InChI: InChI=1S/C6H3BrN2OS/c7-4-1-2-11-5(4)6-9-8-3-10-6/h1-3H
• InChIKey: HINIUHQAZXOEKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-bromothiophen-2-yl)-1,3,4-oxadiazole
• IUPAC Traditional name: 2-(3-bromothiophen-2-yl)-1,3,4-oxadiazole
• Synonyms: 3-Bromo-2-(1,3,4-oxadiazol-2-yl)thiophene; 2-(3-Bromothien-2-yl)-1,3,4-oxadiazole

Database IDs

• PubChem SID: 162104783
• PubChem CID: 71300073

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5253564
• LogD (pH = 7.4): 1.5253564
• Log P: 1.5253564
• Molar Refractivity: 56.5979 cm^3
• Polarizability: 17.44914 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive