4-[6-(2-cyano-4-methoxy-2-oxidanyl-4-oxidanylidene-butyl)sulfanylhexyl]benzoic acid

Systemtic Name: 4-[6-(2-cyano-4-methoxy-2-oxidanyl-4-oxidanylidene-butyl)sulfanylhexyl]benzoic acid Openeye Name: 4-[6-(2-cyano-2-hydroxy-4-methoxy-4-oxo-butyl)sulfanylhexyl]benzoic acid CAS Name: 4-[6-[(2-cyano-2-hydroxy-4-methoxy-4-oxobutyl)thio]hexyl]benzoic acid IUPAC Name: 4-[6-(2-cyano-2-hydroxy-4-methoxy-4-oxobutyl)sulfanylhexyl]benzoic acid Traditional Name: 4-[6-[(2-cyano-2-hydroxy-4-keto-4-methoxy-butyl)thio]hexyl]benzoic acid Formula: C19H25NO5S MolecularWeight: 379.4705

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CC(CSCCCCCCC1=CC=C(C=C1)C(=O)O)(C#N)O

Isomeric SMILES

COC(=O)CC(CSCCCCCCC1=CC=C(C=C1)C(=O)O)(C#N)O

InChI

InChI=1S/C19H25NO5S/c1-25-17(21)12-19(24,13-20)14-26-11-5-3-2-4-6-15-7-9-16(10-8-15)18(22)23/h7-10,24H,2-6,11-12,14H2,1H3,(H,22,23)