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

• ChemBase ID: 235585
• Molecular Formular: C8H6N2O4S
• Molecular Mass: 226.20924
• Monoisotopic Mass: 226.00482768
• SMILES: c1(oc(nn1)SCC(=O)O)c1occc1
• Canonical SMILES: OC(=O)CSc1nnc(o1)c1ccco1
• InChI: InChI=1S/C8H6N2O4S/c11-6(12)4-15-8-10-9-7(14-8)5-2-1-3-13-5/h1-3H,4H2,(H,11,12)
• InChIKey: WMMOVVYXIVGNHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetic acid
• IUPAC Traditional name: {[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetic acid
• Synonyms: {[5-(2-furyl)-1,3,4-oxadiazol-2-yl]thio}acetic acid

Database IDs

• CAS Number: 33621-24-8
• MDL Number: MFCD00450161
• PubChem SID: 164291495
• PubChem CID: 912122

CALCULATED PROPERTIES

• Acid pKa: 3.5118232
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4614862
• LogD (pH = 7.4): -2.8530018
• Log P: 0.518819
• Molar Refractivity: 62.9405 cm^3
• Polarizability: 20.053034 Å^3
• Polar Surface Area: 89.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152 - 155°C
• Hydrophobicity(logP): -0.06

Product Information

• Purity: 95%