4-[3-(2-octylphenyl)-1-(4-oxidanyl-4-oxidanylidene-butyl)sulfanyl-prop-2-ynyl]sulfanylbutanoic acid

Systemtic Name: 4-[3-(2-octylphenyl)-1-(4-oxidanyl-4-oxidanylidene-butyl)sulfanyl-prop-2-ynyl]sulfanylbutanoic acid Openeye Name: 4-[1-(4-hydroxy-4-oxo-butyl)sulfanyl-3-(2-octylphenyl)prop-2-ynyl]sulfanylbutanoic acid CAS Name: 4-[[1-[(4-hydroxy-4-oxobutyl)thio]-3-(2-octylphenyl)prop-2-ynyl]thio]butanoic acid IUPAC Name: 4-[1-(4-hydroxy-4-oxobutyl)sulfanyl-3-(2-octylphenyl)prop-2-ynyl]sulfanylbutanoic acid Traditional Name: 4-[[1-[(4-hydroxy-4-keto-butyl)thio]-3-(2-octylphenyl)prop-2-ynyl]thio]butyric acid Formula: C25H36O4S2 MolecularWeight: 464.68094

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCC1=CC=CC=C1C#CC(SCCCC(=O)O)SCCCC(=O)O

Isomeric SMILES

CCCCCCCCC1=CC=CC=C1C#CC(SCCCC(=O)O)SCCCC(=O)O

InChI

InChI=1S/C25H36O4S2/c1-2-3-4-5-6-7-12-21-13-8-9-14-22(21)17-18-25(30-19-10-15-23(26)27)31-20-11-16-24(28)29/h8-9,13-14,25H,2-7,10-12,15-16,19-20H2,1H3,(H,26,27)(H,28,29)