5-[(3,4-dimethoxyphenyl)methyl]-2,3-dihydro-1,3,4-oxadiazole-2-thione

• ChemBase ID: 276302
• Molecular Formular: C11H12N2O3S
• Molecular Mass: 252.28958
• Monoisotopic Mass: 252.05686325
• SMILES: o1c(=S)[nH]nc1Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)Cc1n[nH]c(=S)o1
• InChI: InChI=1S/C11H12N2O3S/c1-14-8-4-3-7(5-9(8)15-2)6-10-12-13-11(17)16-10/h3-5H,6H2,1-2H3,(H,13,17)
• InChIKey: JUSZMVYKNOHVTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3,4-dimethoxyphenyl)methyl]-2,3-dihydro-1,3,4-oxadiazole-2-thione
• IUPAC Traditional name: 5-[(3,4-dimethoxyphenyl)methyl]-3H-1,3,4-oxadiazole-2-thione
• Synonyms: 5-[(3,4-dimethoxyphenyl)methyl]-2,3-dihydro-1,3,4-oxadiazole-2-thione

Database IDs

• MDL Number: MFCD00101421
• PubChem SID: 164332212
• PubChem CID: 16737952

CALCULATED PROPERTIES

• Acid pKa: 6.5397983
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1828763
• LogD (pH = 7.4): 1.5615944
• Log P: 2.2163024
• Molar Refractivity: 66.855 cm^3
• Polarizability: 26.181183 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202 - 204°C
• Hydrophobicity(logP): 1.776

Product Information

• Purity: 95%