[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxidanylidene-ethyl] 2-(2,4-dimethylphenyl)sulfanylethanoate

Systemtic Name: [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxidanylidene-ethyl] 2-(2,4-dimethylphenyl)sulfanylethanoate Openeye Name: [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxo-ethyl] 2-(2,4-dimethylphenyl)sulfanylacetate CAS Name: 2-[(2,4-dimethylphenyl)thio]acetic acid [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] ester IUPAC Name: [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-(2,4-dimethylphenyl)sulfanylacetate Traditional Name: 2-[(2,4-dimethylphenyl)thio]acetic acid [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-keto-ethyl] ester Formula: C21H22O5S MolecularWeight: 386.46138

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)SCC(=O)OCC(=O)C2=CC3=C(C=C2)OCCCO3)C

Isomeric SMILES

CC1=CC(=C(C=C1)SCC(=O)OCC(=O)C2=CC3=C(C=C2)OCCCO3)C

InChI

InChI=1S/C21H22O5S/c1-14-4-7-20(15(2)10-14)27-13-21(23)26-12-17(22)16-5-6-18-19(11-16)25-9-3-8-24-18/h4-7,10-11H,3,8-9,12-13H2,1-2H3