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

• ChemBase ID: 249468
• Molecular Formular: C10H10N2O3S
• Molecular Mass: 238.263
• Monoisotopic Mass: 238.04121319
• SMILES: o1c(nnc1COc1cc(OC)ccc1)S
• Canonical SMILES: COc1cccc(c1)OCc1nnc(o1)S
• InChI: InChI=1S/C10H10N2O3S/c1-13-7-3-2-4-8(5-7)14-6-9-11-12-10(16)15-9/h2-5H,6H2,1H3,(H,12,16)
• InChIKey: LTFGLQCXRUVLPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-methoxyphenoxymethyl)-1,3,4-oxadiazole-2-thiol
• IUPAC Traditional name: 5-(3-methoxyphenoxymethyl)-1,3,4-oxadiazole-2-thiol
• Synonyms: 5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazole-2-thiol

Database IDs

• MDL Number: MFCD06655828
• PubChem SID: 164305378
• PubChem CID: 4846174

CALCULATED PROPERTIES

• Acid pKa: 6.481324
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1730115
• LogD (pH = 7.4): 0.36384153
• Log P: 1.2144397
• Molar Refractivity: 61.3327 cm^3
• Polarizability: 23.203459 Å^3
• Polar Surface Area: 57.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 1.288

Product Information

• Purity: 95%