2-[[3-(1-oxidanyl-1-oxidanylidene-propan-2-yl)phenyl]sulfanylmethyl]cyclohexane-1-carboxylic acid

Systemtic Name: 2-[[3-(1-oxidanyl-1-oxidanylidene-propan-2-yl)phenyl]sulfanylmethyl]cyclohexane-1-carboxylic acid Openeye Name: 2-[[3-(2-hydroxy-1-methyl-2-oxo-ethyl)phenyl]sulfanylmethyl]cyclohexanecarboxylic acid CAS Name: 2-[[[3-(1-hydroxy-1-oxopropan-2-yl)phenyl]thio]methyl]-1-cyclohexanecarboxylic acid IUPAC Name: 2-[[3-(1-hydroxy-1-oxopropan-2-yl)phenyl]sulfanylmethyl]cyclohexane-1-carboxylic acid Traditional Name: 2-[[[3-(2-hydroxy-2-keto-1-methyl-ethyl)phenyl]thio]methyl]cyclohexanecarboxylic acid Formula: C17H22O4S MolecularWeight: 322.41918

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Descriptors Computed from Structure

Canonical SMILES:

CC(C1=CC(=CC=C1)SCC2CCCCC2C(=O)O)C(=O)O

Isomeric SMILES

CC(C1=CC(=CC=C1)SCC2CCCCC2C(=O)O)C(=O)O

InChI

InChI=1S/C17H22O4S/c1-11(16(18)19)12-6-4-7-14(9-12)22-10-13-5-2-3-8-15(13)17(20)21/h4,6-7,9,11,13,15H,2-3,5,8,10H2,1H3,(H,18,19)(H,20,21)