3-[4-(1,3-dithiolan-2-yl)phenyl]-5-(trichloromethyl)-1,2,4-oxadiazole

• ChemBase ID: 84423
• Molecular Formular: C12H9Cl3N2OS2
• Molecular Mass: 367.70166
• Monoisotopic Mass: 365.92218796
• SMILES: n1c(C(Cl)(Cl)Cl)onc1c1ccc(cc1)C1SCCS1
• Canonical SMILES: ClC(c1onc(n1)c1ccc(cc1)C1SCCS1)(Cl)Cl
• InChI: InChI=1S/C12H9Cl3N2OS2/c13-12(14,15)11-16-9(17-18-11)7-1-3-8(4-2-7)10-19-5-6-20-10/h1-4,10H,5-6H2
• InChIKey: UBZLZMSRGJGNNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(1,3-dithiolan-2-yl)phenyl]-5-(trichloromethyl)-1,2,4-oxadiazole
• IUPAC Traditional name: 3-[4-(1,3-dithiolan-2-yl)phenyl]-5-(trichloromethyl)-1,2,4-oxadiazole
• Synonyms: 3-[4-(1,3-dithiolan-2-yl)phenyl]-5-(trichloromethyl)-1,2,4-oxadiazole

Database IDs

• MDL Number: MFCD00125248
• PubChem SID: 162071539
• PubChem CID: 2782078

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.0129447
• LogD (pH = 7.4): 5.0129447
• Log P: 5.0129447
• Molar Refractivity: 99.9239 cm^3
• Polarizability: 34.09506 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false