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

• ChemBase ID: 14606
• Molecular Formular: C11H12N2O4S
• Molecular Mass: 268.28898
• Monoisotopic Mass: 268.05177787
• SMILES: c1(c2nnc(o2)S)cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1nnc(o1)S
• InChI: InChI=1S/C11H12N2O4S/c1-14-7-4-6(10-12-13-11(18)17-10)5-8(15-2)9(7)16-3/h4-5H,1-3H3,(H,13,18)
• InChIKey: IYUWDYZWKDQESI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole-2-thiol
• IUPAC Traditional name: 5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole-2-thiol
• Synonyms: 5-(3,4,5-Trimethoxy-phenyl)-[1,3,4]oxadiazole-2-thiol; 5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole-2-thiol

Database IDs

• CAS Number: 23269-92-3
• MDL Number: MFCD01236999
• PubChem SID: 160977913
• PubChem CID: 775110

CALCULATED PROPERTIES

• Acid pKa: 6.894559
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.267391
• LogD (pH = 7.4): 0.7096482
• Log P: 1.2838992
• Molar Refractivity: 78.9579 cm^3
• Polarizability: 26.409365 Å^3
• Polar Surface Area: 66.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97 - 99°C
• Partition Coefficient: 2.82
• Hydrophobicity(logP): 1.103

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%