3-[[3-(2-ethylhexoxy)-3-oxidanylidene-propyl]sulfanyl-phenyl-methyl]sulfanylpropanoic acid

Systemtic Name: 3-[[3-(2-ethylhexoxy)-3-oxidanylidene-propyl]sulfanyl-phenyl-methyl]sulfanylpropanoic acid Openeye Name: 3-[[3-(2-ethylhexoxy)-3-oxo-propyl]sulfanyl-phenyl-methyl]sulfanylpropanoic acid CAS Name: 3-[[[[3-(2-ethylhexoxy)-3-oxopropyl]thio]-phenylmethyl]thio]propanoic acid IUPAC Name: 3-[[3-(2-ethylhexoxy)-3-oxopropyl]sulfanyl-phenylmethyl]sulfanylpropanoic acid Traditional Name: 3-[[[[3-(2-ethylhexoxy)-3-keto-propyl]thio]-phenyl-methyl]thio]propionic acid Formula: C21H32O4S2 MolecularWeight: 412.60638

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(CC)COC(=O)CCSC(C1=CC=CC=C1)SCCC(=O)O

Isomeric SMILES

CCCCC(CC)COC(=O)CCSC(C1=CC=CC=C1)SCCC(=O)O

InChI

InChI=1S/C21H32O4S2/c1-3-5-9-17(4-2)16-25-20(24)13-15-27-21(26-14-12-19(22)23)18-10-7-6-8-11-18/h6-8,10-11,17,21H,3-5,9,12-16H2,1-2H3,(H,22,23)