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

• ChemBase ID: 116195
• Molecular Formular: C10H10N2O3S
• Molecular Mass: 238.263
• Monoisotopic Mass: 238.04121319
• SMILES: o1c(nnc1S)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1nnc(o1)S
• InChI: InChI=1S/C10H10N2O3S/c1-13-7-4-3-6(5-8(7)14-2)9-11-12-10(16)15-9/h3-5H,1-2H3,(H,12,16)
• InChIKey: LYWWVVSCYDBFCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02029650
• PubChem SID: 162102334
• PubChem CID: 716714

CALCULATED PROPERTIES

• Acid pKa: 6.9436646
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4267951
• LogD (pH = 7.4): 0.89922225
• Log P: 1.4415704
• Molar Refractivity: 72.4947 cm^3
• Polarizability: 23.862278 Å^3
• Polar Surface Area: 57.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 251 - 253°C
• Partition Coefficient: 3.08
• Hydrophobicity(logP): 1.391

Product Information

• Purity: 95%; 95+%