6-(4-ethanoyl-3-oxidanyl-2-propyl-phenoxy)-2-(sulfanylmethyl)hex-4-ynoic acid

Systemtic Name: 6-(4-ethanoyl-3-oxidanyl-2-propyl-phenoxy)-2-(sulfanylmethyl)hex-4-ynoic acid Openeye Name: 6-(4-acetyl-3-hydroxy-2-propyl-phenoxy)-2-(sulfanylmethyl)hex-4-ynoic acid CAS Name: 6-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-(mercaptomethyl)-4-hexynoic acid IUPAC Name: 6-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-(sulfanylmethyl)hex-4-ynoic acid Traditional Name: 6-(4-acetyl-3-hydroxy-2-propyl-phenoxy)-2-(mercaptomethyl)hex-4-ynoic acid Formula: C18H22O5S MolecularWeight: 350.42928

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Descriptors Computed from Structure

Canonical SMILES:

CCCC1=C(C=CC(=C1O)C(=O)C)OCC#CCC(CS)C(=O)O

Isomeric SMILES

CCCC1=C(C=CC(=C1O)C(=O)C)OCC#CCC(CS)C(=O)O

InChI

InChI=1S/C18H22O5S/c1-3-6-15-16(9-8-14(12(2)19)17(15)20)23-10-5-4-7-13(11-24)18(21)22/h8-9,13,20,24H,3,6-7,10-11H2,1-2H3,(H,21,22)