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

• ChemBase ID: 30097
• Molecular Formular: C11H10N2O3S
• Molecular Mass: 250.2737
• Monoisotopic Mass: 250.04121319
• SMILES: o1c(nnc1SCC(=O)O)c1ccc(cc1)C
• Canonical SMILES: OC(=O)CSc1nnc(o1)c1ccc(cc1)C
• InChI: InChI=1S/C11H10N2O3S/c1-7-2-4-8(5-3-7)10-12-13-11(16-10)17-6-9(14)15/h2-5H,6H2,1H3,(H,14,15)
• InChIKey: JVAYHHXHKYMQEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01818887
• PubChem SID: 160993404
• PubChem CID: 750583

CALCULATED PROPERTIES

• Acid pKa: 4.0183473
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.48011822
• LogD (pH = 7.4): -1.1764586
• Log P: 1.9719937
• Molar Refractivity: 75.5908 cm^3
• Polarizability: 24.798653 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false