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

• ChemBase ID: 269161
• Molecular Formular: C10H10N2O2S
• Molecular Mass: 222.2636
• Monoisotopic Mass: 222.04629857
• SMILES: o1c(=S)[nH]nc1Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Cc1n[nH]c(=S)o1
• InChI: InChI=1S/C10H10N2O2S/c1-13-8-5-3-2-4-7(8)6-9-11-12-10(15)14-9/h2-5H,6H2,1H3,(H,12,15)
• InChIKey: MWIJIUYGQXPJFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11164449
• PubChem SID: 164325071
• PubChem CID: 43135329

CALCULATED PROPERTIES

• LogD (pH = 7.4): 1.7191861
• Log P: 2.3739736
• Molar Refractivity: 60.3918 cm^3
• Polarizability: 23.652128 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 6.539612
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.340534

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.037

Product Information

• Purity: 95%