2-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]acetonitrile

• ChemBase ID: 245633
• Molecular Formular: C8H5N3OS
• Molecular Mass: 191.2098
• Monoisotopic Mass: 191.0153328
• SMILES: c1(nc(on1)CC#N)c1sccc1
• Canonical SMILES: N#CCc1onc(n1)c1cccs1
• InChI: InChI=1S/C8H5N3OS/c9-4-3-7-10-8(11-12-7)6-2-1-5-13-6/h1-2,5H,3H2
• InChIKey: MIGCJTAXTSPMND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]acetonitrile
• IUPAC Traditional name: 2-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]acetonitrile
• Synonyms: (3-thien-2-yl-1,2,4-oxadiazol-5-yl)acetonitrile

Database IDs

• MDL Number: MFCD06655310
• PubChem SID: 164301543
• PubChem CID: 4961857

CALCULATED PROPERTIES

• Acid pKa: 9.880532
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8133014
• LogD (pH = 7.4): 1.8118882
• Log P: 1.8133196
• Molar Refractivity: 58.7392 cm^3
• Polarizability: 17.979748 Å^3
• Polar Surface Area: 62.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.911

Product Information

• Purity: 95%