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

• ChemBase ID: 12800
• Molecular Formular: C14H16N2O3S
• Molecular Mass: 292.35344
• Monoisotopic Mass: 292.08816338
• SMILES: n1nc(oc1SCC(=O)O)c1ccc(cc1)C(C)(C)C
• Canonical SMILES: OC(=O)CSc1nnc(o1)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C14H16N2O3S/c1-14(2,3)10-6-4-9(5-7-10)12-15-16-13(19-12)20-8-11(17)18/h4-7H,8H2,1-3H3,(H,17,18)
• InChIKey: PDRQPLQRWLUFOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 332871-60-0
• MDL Number: MFCD02050798
• PubChem SID: 160976107
• PubChem CID: 866201

CALCULATED PROPERTIES

• Acid pKa: 3.995701
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4900186
• LogD (pH = 7.4): -0.15790224
• Log P: 3.0036287
• Molar Refractivity: 89.2155 cm^3
• Polarizability: 30.298948 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false