2-(3-chloro-1-benzothiophen-2-yl)-5-(chloromethyl)-1,3,4-oxadiazole

• ChemBase ID: 279994
• Molecular Formular: C11H6Cl2N2OS
• Molecular Mass: 285.14914
• Monoisotopic Mass: 283.95778918
• SMILES: c1(c2nnc(o2)CCl)sc2c(c1Cl)cccc2
• Canonical SMILES: ClCc1nnc(o1)c1sc2c(c1Cl)cccc2
• InChI: InChI=1S/C11H6Cl2N2OS/c12-5-8-14-15-11(16-8)10-9(13)6-3-1-2-4-7(6)17-10/h1-4H,5H2
• InChIKey: BGGFDGVIYZPBLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chloro-1-benzothiophen-2-yl)-5-(chloromethyl)-1,3,4-oxadiazole
• IUPAC Traditional name: 2-(3-chloro-1-benzothiophen-2-yl)-5-(chloromethyl)-1,3,4-oxadiazole
• Synonyms: 2-(3-chloro-1-benzothien-2-yl)-5-(chloromethyl)-1,3,4-oxadiazole

Database IDs

• MDL Number: MFCD08445170
• PubChem SID: 164335904
• PubChem CID: 16228586

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1166399
• LogD (pH = 7.4): 3.1166399
• Log P: 3.1166399
• Molar Refractivity: 79.2081 cm^3
• Polarizability: 27.51565 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.025

Product Information

• Purity: 95%