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

• ChemBase ID: 231375
• Molecular Formular: C10H7ClN2O3S
• Molecular Mass: 270.69218
• Monoisotopic Mass: 269.98659077
• SMILES: c1(oc(nn1)SCC(=O)O)c1c(Cl)cccc1
• Canonical SMILES: OC(=O)CSc1nnc(o1)c1ccccc1Cl
• InChI: InChI=1S/C10H7ClN2O3S/c11-7-4-2-1-3-6(7)9-12-13-10(16-9)17-5-8(14)15/h1-4H,5H2,(H,14,15)
• InChIKey: JANFAVUKCBTPSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetic acid
• IUPAC Traditional name: {[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetic acid
• Synonyms: [5-(2-Chloro-phenyl)-[1,3,4]oxadiazol-2-ylsulfanyl]-acetic acid

Database IDs

• MDL Number: MFCD02741505
• PubChem SID: 164287285
• PubChem CID: 865327

CALCULATED PROPERTIES

• Acid pKa: 3.880175
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4378074
• LogD (pH = 7.4): -1.1611038
• Log P: 2.062617
• Molar Refractivity: 75.3544 cm^3
• Polarizability: 24.99417 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.047

Product Information

• Purity: 95%