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

• ChemBase ID: 261289
• Molecular Formular: C10H10N2O4S
• Molecular Mass: 254.2624
• Monoisotopic Mass: 254.03612781
• SMILES: c1(oc(nn1)SCC(=O)OCC)c1occc1
• Canonical SMILES: CCOC(=O)CSc1nnc(o1)c1ccco1
• InChI: InChI=1S/C10H10N2O4S/c1-2-14-8(13)6-17-10-12-11-9(16-10)7-4-3-5-15-7/h3-5H,2,6H2,1H3
• InChIKey: NIUKYNXAVNQVCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02749941
• PubChem SID: 164317199
• PubChem CID: 865348

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.021521
• LogD (pH = 7.4): 1.021521
• Log P: 1.021521
• Molar Refractivity: 72.4582 cm^3
• Polarizability: 23.926043 Å^3
• Polar Surface Area: 78.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 61°C
• Hydrophobicity(logP): 0.995

Product Information

• Purity: 95%