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

• ChemBase ID: 245270
• Molecular Formular: C10H10N2O3S
• Molecular Mass: 238.263
• Monoisotopic Mass: 238.04121319
• SMILES: c1(oc(nn1)S)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1c1nnc(o1)S
• InChI: InChI=1S/C10H10N2O3S/c1-13-6-3-4-7(8(5-6)14-2)9-11-12-10(16)15-9/h3-5H,1-2H3,(H,12,16)
• InChIKey: BUKUWWLSVVGEAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655275
• PubChem SID: 164301180
• PubChem CID: 2526772

CALCULATED PROPERTIES

• Acid pKa: 6.9522605
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4270796
• LogD (pH = 7.4): 0.90475005
• Log P: 1.4415704
• Molar Refractivity: 72.4947 cm^3
• Polarizability: 23.864895 Å^3
• Polar Surface Area: 57.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.181

Product Information

• Purity: 95%