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

• ChemBase ID: 84419
• Molecular Formular: C12H11ClN2OS2
• Molecular Mass: 298.81154
• Monoisotopic Mass: 298.00013266
• SMILES: n1c(onc1c1ccc(cc1)C1SCCS1)CCl
• Canonical SMILES: ClCc1onc(n1)c1ccc(cc1)C1SCCS1
• InChI: InChI=1S/C12H11ClN2OS2/c13-7-10-14-11(15-16-10)8-1-3-9(4-2-8)12-17-5-6-18-12/h1-4,12H,5-7H2
• InChIKey: OOYHIUJUGMJTPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 287197-10-8
• MDL Number: MFCD00125239
• PubChem SID: 162071535
• PubChem CID: 2782074

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.881741
• LogD (pH = 7.4): 3.881741
• Log P: 3.881741
• Molar Refractivity: 89.1625 cm^3
• Polarizability: 30.31328 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%