5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazole-2-thiol

• ChemBase ID: 14373
• Molecular Formular: C10H10N2O2S
• Molecular Mass: 222.2636
• Monoisotopic Mass: 222.04629857
• SMILES: c1(Cc2ccc(cc2)OC)nnc(o1)S
• Canonical SMILES: COc1ccc(cc1)Cc1nnc(o1)S
• InChI: InChI=1S/C10H10N2O2S/c1-13-8-4-2-7(3-5-8)6-9-11-12-10(15)14-9/h2-5H,6H2,1H3,(H,12,15)
• InChIKey: ICAZBRUDKZCQHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazole-2-thiol
• IUPAC Traditional name: 5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazole-2-thiol
• Synonyms: 5-(4-methoxybenzyl)-1,3,4-oxadiazole-2-thiol; 5-(4-Methoxy-benzyl)-[1,3,4]oxadiazole-2-thiol

Database IDs

• CAS Number: 93073-37-1
• MDL Number: MFCD01471215
• PubChem SID: 160977680
• PubChem CID: 1133112

CALCULATED PROPERTIES

• Acid pKa: 6.688445
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5056624
• LogD (pH = 7.4): 0.81981325
• Log P: 1.531876
• Molar Refractivity: 60.0925 cm^3
• Polarizability: 22.412157 Å^3
• Polar Surface Area: 48.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.498

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%