[2-(3,4-dimethylphenyl)-3-isothiocyanato-propyl] 3,3-dimethylbutanoate

Systemtic Name: [2-(3,4-dimethylphenyl)-3-isothiocyanato-propyl] 3,3-dimethylbutanoate Openeye Name: [2-(3,4-dimethylphenyl)-3-isothiocyanato-propyl] 3,3-dimethylbutanoate CAS Name: 3,3-dimethylbutanoic acid [2-(3,4-dimethylphenyl)-3-isothiocyanatopropyl] ester IUPAC Name: [2-(3,4-dimethylphenyl)-3-isothiocyanatopropyl] 3,3-dimethylbutanoate Traditional Name: 3,3-dimethylbutyric acid [2-(3,4-dimethylphenyl)-3-isothiocyanato-propyl] ester Formula: C18H25NO2S MolecularWeight: 319.4616

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(CN=C=S)COC(=O)CC(C)(C)C)C

Isomeric SMILES

CC1=C(C=C(C=C1)C(CN=C=S)COC(=O)CC(C)(C)C)C

InChI

InChI=1S/C18H25NO2S/c1-13-6-7-15(8-14(13)2)16(10-19-12-22)11-21-17(20)9-18(3,4)5/h6-8,16H,9-11H2,1-5H3