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

• ChemBase ID: 250266
• Molecular Formular: C6H4N2O2S
• Molecular Mass: 168.17316
• Monoisotopic Mass: 167.99934838
• SMILES: c1(oc(=O)[nH]n1)c1sccc1
• Canonical SMILES: O=c1[nH]nc(o1)c1cccs1
• InChI: InChI=1S/C6H4N2O2S/c9-6-8-7-5(10-6)4-2-1-3-11-4/h1-3H,(H,8,9)
• InChIKey: CDCGUELILIFLTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 128772-83-8
• MDL Number: MFCD07343889
• PubChem SID: 164306176
• PubChem CID: 7130867

CALCULATED PROPERTIES

• Acid pKa: 7.218776
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5672163
• LogD (pH = 7.4): 1.2427969
• Log P: 1.5744914
• Molar Refractivity: 38.7762 cm^3
• Polarizability: 14.699178 Å^3
• Polar Surface Area: 50.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116 - 118°C
• Hydrophobicity(logP): 1.843

Product Information

• Purity: 95%