(4-isothiocyanatophenyl) 1-pentylbicyclo[2.2.2]octane-4-carboxylate

Systemtic Name: (4-isothiocyanatophenyl) 1-pentylbicyclo[2.2.2]octane-4-carboxylate Openeye Name: (4-isothiocyanatophenyl) 1-pentylbicyclo[2.2.2]octane-4-carboxylate CAS Name: 1-pentyl-4-bicyclo[2.2.2]octanecarboxylic acid (4-isothiocyanatophenyl) ester IUPAC Name: (4-isothiocyanatophenyl) 1-pentylbicyclo[2.2.2]octane-4-carboxylate Traditional Name: 1-amylbicyclo[2.2.2]octane-4-carboxylic acid (4-isothiocyanatophenyl) ester Formula: C21H27NO2S MolecularWeight: 357.50958

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCC12CCC(CC1)(CC2)C(=O)OC3=CC=C(C=C3)N=C=S

Isomeric SMILES

CCCCCC12CCC(CC1)(CC2)C(=O)OC3=CC=C(C=C3)N=C=S

InChI

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