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

• ChemBase ID: 12864
• Molecular Formular: C12H12N2O4S
• Molecular Mass: 280.29968
• Monoisotopic Mass: 280.05177787
• SMILES: n1nc(oc1COc1c(cccc1)C)SCC(=O)O
• Canonical SMILES: OC(=O)CSc1nnc(o1)COc1ccccc1C
• InChI: InChI=1S/C12H12N2O4S/c1-8-4-2-3-5-9(8)17-6-10-13-14-12(18-10)19-7-11(15)16/h2-5H,6-7H2,1H3,(H,15,16)
• InChIKey: CBQYQOOBUVKLHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 74228-71-0
• MDL Number: MFCD02231205
• PubChem SID: 160976171
• PubChem CID: 865388

CALCULATED PROPERTIES

• Acid pKa: 3.1656022
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7223461
• LogD (pH = 7.4): -1.8641076
• Log P: 1.5871918
• Molar Refractivity: 70.892 cm^3
• Polarizability: 26.696505 Å^3
• Polar Surface Area: 85.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false