5-(2,4,6-trimethylphenyl)-2,3-dihydro-1,3,4-oxadiazole-2-thione

• ChemBase ID: 269820
• Molecular Formular: C11H12N2OS
• Molecular Mass: 220.29078
• Monoisotopic Mass: 220.06703401
• SMILES: c1(oc(=S)[nH]n1)c1c(cc(cc1C)C)C
• Canonical SMILES: Cc1cc(C)c(c(c1)C)c1n[nH]c(=S)o1
• InChI: InChI=1S/C11H12N2OS/c1-6-4-7(2)9(8(3)5-6)10-12-13-11(15)14-10/h4-5H,1-3H3,(H,13,15)
• InChIKey: XBPSHAKHRMRFHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,4,6-trimethylphenyl)-2,3-dihydro-1,3,4-oxadiazole-2-thione
• IUPAC Traditional name: 5-(2,4,6-trimethylphenyl)-3H-1,3,4-oxadiazole-2-thione
• Synonyms: 5-(2,4,6-trimethylphenyl)-2,3-dihydro-1,3,4-oxadiazole-2-thione

Database IDs

• MDL Number: MFCD11201465
• PubChem SID: 164325730
• PubChem CID: 29065587

CALCULATED PROPERTIES

• Polar Surface Area: 33.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 6.4605536
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.052003
• LogD (pH = 7.4): 3.4043217
• Log P: 4.091744
• Molar Refractivity: 65.0008 cm^3
• Polarizability: 24.571531 Å^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.046

Product Information

• Purity: 95%