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

• ChemBase ID: 230136
• Molecular Formular: C14H18N2O4S
• Molecular Mass: 310.36872
• Monoisotopic Mass: 310.09872807
• SMILES: o1c(nnc1S)c1cc(c(c(c1)OCC)OCC)OCC
• Canonical SMILES: CCOc1cc(cc(c1OCC)OCC)c1nnc(o1)S
• InChI: InChI=1S/C14H18N2O4S/c1-4-17-10-7-9(13-15-16-14(21)20-13)8-11(18-5-2)12(10)19-6-3/h7-8H,4-6H2,1-3H3,(H,16,21)
• InChIKey: JIJZORVXNFXVIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03965237
• PubChem SID: 164286046
• PubChem CID: 2385924

CALCULATED PROPERTIES

• Acid pKa: 6.997962
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3412564
• LogD (pH = 7.4): 1.8465712
• Log P: 2.3543231
• Molar Refractivity: 93.2037 cm^3
• Polarizability: 31.906416 Å^3
• Polar Surface Area: 66.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.69

Product Information

• Purity: 95%