5-(4-tert-butylphenoxymethyl)-1,3,4-oxadiazole-2-thiol

• ChemBase ID: 230212
• Molecular Formular: C13H16N2O2S
• Molecular Mass: 264.34334
• Monoisotopic Mass: 264.09324876
• SMILES: o1c(nnc1COc1ccc(C(C)(C)C)cc1)S
• Canonical SMILES: CC(c1ccc(cc1)OCc1nnc(o1)S)(C)C
• InChI: InChI=1S/C13H16N2O2S/c1-13(2,3)9-4-6-10(7-5-9)16-8-11-14-15-12(18)17-11/h4-7H,8H2,1-3H3,(H,15,18)
• InChIKey: SCIKBGWQQVYQRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-tert-butylphenoxymethyl)-1,3,4-oxadiazole-2-thiol
• IUPAC Traditional name: 5-(4-tert-butylphenoxymethyl)-1,3,4-oxadiazole-2-thiol
• Synonyms: 5-(4-tert-Butyl-phenoxymethyl)-[1,3,4]oxadiazole-2-thiol

Database IDs

• MDL Number: MFCD03923643
• PubChem SID: 164286122
• PubChem CID: 2362585

CALCULATED PROPERTIES

• Acid pKa: 6.6240125
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8869157
• LogD (pH = 7.4): 2.161613
• Log P: 2.9171672
• Molar Refractivity: 73.5354 cm^3
• Polarizability: 27.921207 Å^3
• Polar Surface Area: 48.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.025

Product Information

• Purity: 95%