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The molecular formula of the compound is C21H27NO2S.
The molecular weight of the compound is 357.5 g/mol.
The IUPAC name of the compound is (4-isothiocyanatophenyl) 4-pentylbicyclo[2.2.2]octane-1-carboxylate.
The InChI of the compound is InChI=1S/C21H27NO2S/c1-2-3-4-9-20-10-13-21(14-11-20,15-12-20)19(23)24-18-7-5-17(6-8-18)22-16-25/h5-8H,2-4,9-15H2,1H3.
The InChIKey of the compound is BXZVNXOHCXCVAG-UHFFFAOYSA-N.
The canonical SMILES of the compound is CCCCCC12CCC(CC1)(CC2)C(=O)OC3=CC=C(C=C3)N=C=S.
The CAS number of the compound is 121235-90-3.
The European Community (EC) number of the compound is 621-980-1.
The XLogP3-AA value of the compound is 7.9.
Yes, the compound is canonicalized.
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