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

• ChemBase ID: 84422
• Molecular Formular: C12H10Cl2N2OS2
• Molecular Mass: 333.2566
• Monoisotopic Mass: 331.96116031
• SMILES: n1c(onc1c1ccc(cc1)C1SCCS1)C(Cl)Cl
• Canonical SMILES: ClC(c1onc(n1)c1ccc(cc1)C1SCCS1)Cl
• InChI: InChI=1S/C12H10Cl2N2OS2/c13-9(14)11-15-10(16-17-11)7-1-3-8(4-2-7)12-18-5-6-19-12/h1-4,9,12H,5-6H2
• InChIKey: AWHOSLAORNIISD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00125247
• PubChem SID: 162071538
• PubChem CID: 2782077

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.3670735
• LogD (pH = 7.4): 4.3670735
• Log P: 4.3670735
• Molar Refractivity: 94.3851 cm^3
• Polarizability: 32.18823 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true