ethyl 2-{[5-(thiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetate

• ChemBase ID: 263941
• Molecular Formular: C10H10N2O3S2
• Molecular Mass: 270.328
• Monoisotopic Mass: 270.01328419
• SMILES: c1(oc(nn1)SCC(=O)OCC)c1sccc1
• Canonical SMILES: CCOC(=O)CSc1nnc(o1)c1cccs1
• InChI: InChI=1S/C10H10N2O3S2/c1-2-14-8(13)6-17-10-12-11-9(15-10)7-4-3-5-16-7/h3-5H,2,6H2,1H3
• InChIKey: QETFIBQYZRCTER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{[5-(thiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetate
• IUPAC Traditional name: ethyl 2-{[5-(thiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetate
• Synonyms: ethyl 2-{[5-(thiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetate

Database IDs

• MDL Number: MFCD03118734
• PubChem SID: 164319851
• PubChem CID: 865367

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7384224
• LogD (pH = 7.4): 1.7384224
• Log P: 1.7384224
• Molar Refractivity: 76.9572 cm^3
• Polarizability: 25.705362 Å^3
• Polar Surface Area: 65.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53 - 55°C
• Hydrophobicity(logP): 1.532

Product Information

• Purity: 95%