1-[4-isocyanato-3-(phenylmethoxymethyl)-1-sulfanyl-cyclohexa-2,5-dien-1-yl]ethanone

Systemtic Name: 1-[4-isocyanato-3-(phenylmethoxymethyl)-1-sulfanyl-cyclohexa-2,5-dien-1-yl]ethanone Openeye Name: 1-[3-(benzyloxymethyl)-4-isocyanato-1-sulfanyl-cyclohexa-2,5-dien-1-yl]ethanone CAS Name: 1-[4-isocyanato-1-mercapto-3-(phenylmethoxymethyl)-1-cyclohexa-2,5-dienyl]ethanone IUPAC Name: 1-[4-isocyanato-3-(phenylmethoxymethyl)-1-sulfanylcyclohexa-2,5-dien-1-yl]ethanone Traditional Name: 1-[3-(benzoxymethyl)-4-isocyanato-1-mercapto-cyclohexa-2,5-dien-1-yl]ethanone Formula: C17H17NO3S MolecularWeight: 315.38678

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)C1(C=CC(C(=C1)COCC2=CC=CC=C2)N=C=O)S

Isomeric SMILES

CC(=O)C1(C=CC(C(=C1)COCC2=CC=CC=C2)N=C=O)S

InChI

InChI=1S/C17H17NO3S/c1-13(20)17(22)8-7-16(18-12-19)15(9-17)11-21-10-14-5-3-2-4-6-14/h2-9,16,22H,10-11H2,1H3