3-(thiophen-2-yl)-4,5-dihydro-1,2,4-oxadiazol-5-one

• ChemBase ID: 262108
• Molecular Formular: C6H4N2O2S
• Molecular Mass: 168.17316
• Monoisotopic Mass: 167.99934838
• SMILES: c1([nH]c(=O)on1)c1sccc1
• Canonical SMILES: O=c1onc([nH]1)c1cccs1
• InChI: InChI=1S/C6H4N2O2S/c9-6-7-5(8-10-6)4-2-1-3-11-4/h1-3H,(H,7,8,9)
• InChIKey: JMWWXAYHYFHICF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(thiophen-2-yl)-4,5-dihydro-1,2,4-oxadiazol-5-one
• IUPAC Traditional name: 3-(thiophen-2-yl)-4H-1,2,4-oxadiazol-5-one
• Synonyms: 3-(thiophen-2-yl)-4,5-dihydro-1,2,4-oxadiazol-5-one

Database IDs

• MDL Number: MFCD12913071
• PubChem SID: 164318018
• PubChem CID: 10241175

CALCULATED PROPERTIES

• Acid pKa: 9.036818
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5743796
• LogD (pH = 7.4): 1.5657244
• Log P: 1.5744914
• Molar Refractivity: 38.7762 cm^3
• Polarizability: 14.699778 Å^3
• Polar Surface Area: 50.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183 - 185°C
• Hydrophobicity(logP): 1.235

Product Information

• Purity: 95%