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

• ChemBase ID: 269229
• Molecular Formular: C10H10N2O2S
• Molecular Mass: 222.2636
• Monoisotopic Mass: 222.04629857
• SMILES: o1c(=S)[nH]nc1Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)Cc1n[nH]c(=S)o1
• InChI: InChI=1S/C10H10N2O2S/c1-13-8-4-2-3-7(5-8)6-9-11-12-10(15)14-9/h2-5H,6H2,1H3,(H,12,15)
• InChIKey: SIFMIXUMYIIXFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11201449
• PubChem SID: 164325139
• PubChem CID: 29065543

CALCULATED PROPERTIES

• Acid pKa: 6.5397983
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3405476
• LogD (pH = 7.4): 1.7192657
• Log P: 2.3739736
• Molar Refractivity: 60.3918 cm^3
• Polarizability: 23.65196 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.037

Product Information

• Purity: 95%