dimethyl (1S,2S,3S)-5-oxidanylidene-3-(phenylmethylsulfanyl)cyclohexane-1,2-dicarboxylate

Systemtic Name: dimethyl (1S,2S,3S)-5-oxidanylidene-3-(phenylmethylsulfanyl)cyclohexane-1,2-dicarboxylate Openeye Name: dimethyl (1S,2S,3S)-3-benzylsulfanyl-5-oxo-cyclohexane-1,2-dicarboxylate CAS Name: (1S,2S,3S)-5-oxo-3-(phenylmethylthio)cyclohexane-1,2-dicarboxylic acid dimethyl ester IUPAC Name: dimethyl (1S,2S,3S)-3-benzylsulfanyl-5-oxocyclohexane-1,2-dicarboxylate Traditional Name: (1S,2S,3S)-3-(benzylthio)-5-keto-cyclohexane-1,2-dicarboxylic acid dimethyl ester Formula: C17H20O5S MolecularWeight: 336.4027

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1CC(=O)CC(C1C(=O)OC)SCC2=CC=CC=C2

Isomeric SMILES

COC(=O)[C@H]1CC(=O)C[C@@H]([C@@H]1C(=O)OC)SCC2=CC=CC=C2

InChI

InChI=1S/C17H20O5S/c1-21-16(19)13-8-12(18)9-14(15(13)17(20)22-2)23-10-11-6-4-3-5-7-11/h3-7,13-15H,8-10H2,1-2H3/t13-,14-,15+/m0/s1