[(3S)-4-azanylidene-3-cyano-2-oxidanylidene-pentyl] 2-(2,4-dimethylphenyl)sulfanylethanoate

Systemtic Name: [(3S)-4-azanylidene-3-cyano-2-oxidanylidene-pentyl] 2-(2,4-dimethylphenyl)sulfanylethanoate Openeye Name: [(3S)-3-cyano-4-imino-2-oxo-pentyl] 2-(2,4-dimethylphenyl)sulfanylacetate CAS Name: 2-[(2,4-dimethylphenyl)thio]acetic acid [(3S)-3-cyano-4-imino-2-oxopentyl] ester IUPAC Name: [(3S)-3-cyano-4-imino-2-oxopentyl] 2-(2,4-dimethylphenyl)sulfanylacetate Traditional Name: 2-[(2,4-dimethylphenyl)thio]acetic acid [(3S)-3-cyano-4-imino-2-keto-pentyl] ester Formula: C16H18N2O3S MolecularWeight: 318.39072

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)SCC(=O)OCC(=O)C(C#N)C(=N)C)C

Isomeric SMILES

CC1=CC(=C(C=C1)SCC(=O)OCC(=O)[C@H](C#N)C(=N)C)C

InChI

InChI=1S/C16H18N2O3S/c1-10-4-5-15(11(2)6-10)22-9-16(20)21-8-14(19)13(7-17)12(3)18/h4-6,13,18H,8-9H2,1-3H3/t13-/m1/s1