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

• ChemBase ID: 247629
• Molecular Formular: C11H10N2O3S
• Molecular Mass: 250.2737
• Monoisotopic Mass: 250.04121319
• SMILES: n1c(noc1SCC(=O)O)c1cc(ccc1)C
• Canonical SMILES: OC(=O)CSc1onc(n1)c1cccc(c1)C
• InChI: InChI=1S/C11H10N2O3S/c1-7-3-2-4-8(5-7)10-12-11(16-13-10)17-6-9(14)15/h2-5H,6H2,1H3,(H,14,15)
• InChIKey: DTVLDVUIQLOKSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16991444
• PubChem SID: 164303539
• PubChem CID: 53211487

CALCULATED PROPERTIES

• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.9245281
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5940017
• LogD (pH = 7.4): -0.051807318
• Log P: 3.1766956
• Molar Refractivity: 75.5908 cm^3
• Polarizability: 24.79939 Å^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.474

Product Information

• Purity: 95%