5-(2,5-dimethylphenoxymethyl)-1,3,4-oxadiazole-2-thiol

• ChemBase ID: 232044
• Molecular Formular: C11H12N2O2S
• Molecular Mass: 236.29018
• Monoisotopic Mass: 236.06194863
• SMILES: o1c(nnc1COc1c(ccc(c1)C)C)S
• Canonical SMILES: Cc1ccc(c(c1)OCc1nnc(o1)S)C
• InChI: InChI=1S/C11H12N2O2S/c1-7-3-4-8(2)9(5-7)14-6-10-12-13-11(16)15-10/h3-5H,6H2,1-2H3,(H,13,16)
• InChIKey: ZJTKSHOMWRHRSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03988198
• PubChem SID: 164287954
• PubChem CID: 2433150

CALCULATED PROPERTIES

• Acid pKa: 6.9202495
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3833756
• LogD (pH = 7.4): 1.8414594
• Log P: 2.398954
• Molar Refractivity: 64.9519 cm^3
• Polarizability: 24.17637 Å^3
• Polar Surface Area: 48.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): 2.197

Product Information

• Purity: 95%