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

• ChemBase ID: 245261
• Molecular Formular: C10H10N2O2S
• Molecular Mass: 222.2636
• Monoisotopic Mass: 222.04629857
• SMILES: c1(oc(nn1)S)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1c1nnc(o1)S
• InChI: InChI=1S/C10H10N2O2S/c1-2-13-8-6-4-3-5-7(8)9-11-12-10(15)14-9/h3-6H,2H2,1H3,(H,12,15)
• InChIKey: VTXLLACKNPVAJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-ethoxyphenyl)-1,3,4-oxadiazole-2-thiol
• IUPAC Traditional name: 5-(2-ethoxyphenyl)-1,3,4-oxadiazole-2-thiol
• Synonyms: 5-(2-ethoxyphenyl)-1,3,4-oxadiazole-2-thiol

Database IDs

• CAS Number: 19982-38-8
• MDL Number: MFCD06629467
• PubChem SID: 164301171
• PubChem CID: 2235547

CALCULATED PROPERTIES

• Acid pKa: 7.150744
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9468141
• LogD (pH = 7.4): 1.5407227
• Log P: 1.9560497
• Molar Refractivity: 70.7801 cm^3
• Polarizability: 23.1661 Å^3
• Polar Surface Area: 48.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.64

Product Information

• Purity: 95%