3-[2,4,5-trimethyl-3,6-bis(oxidanylidene)cyclohexa-1,4-dien-1-yl]sulfanylpropanoic acid

Systemtic Name: 3-[2,4,5-trimethyl-3,6-bis(oxidanylidene)cyclohexa-1,4-dien-1-yl]sulfanylpropanoic acid Openeye Name: 3-(2,4,5-trimethyl-3,6-dioxo-cyclohexa-1,4-dien-1-yl)sulfanylpropanoic acid CAS Name: 3-[(2,4,5-trimethyl-3,6-dioxo-1-cyclohexa-1,4-dienyl)thio]propanoic acid IUPAC Name: 3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)sulfanylpropanoic acid Traditional Name: 3-[(3,6-diketo-2,4,5-trimethyl-cyclohexa-1,4-dien-1-yl)thio]propionic acid Formula: C12H14O4S MolecularWeight: 254.30216

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=O)C(=C(C1=O)C)SCCC(=O)O)C

Isomeric SMILES

CC1=C(C(=O)C(=C(C1=O)C)SCCC(=O)O)C

InChI

InChI=1S/C12H14O4S/c1-6-7(2)11(16)12(8(3)10(6)15)17-5-4-9(13)14/h4-5H2,1-3H3,(H,13,14)