3-methylsulfanyl-4-oxidanylidene-1-phenyl-5,6,7,7a-tetrahydro-2-benzothiophene-1-carboxylic acid

Systemtic Name: 3-methylsulfanyl-4-oxidanylidene-1-phenyl-5,6,7,7a-tetrahydro-2-benzothiophene-1-carboxylic acid Openeye Name: 3-methylsulfanyl-4-oxo-1-phenyl-5,6,7,7a-tetrahydro-2-benzothiophene-1-carboxylic acid CAS Name: 3-(methylthio)-4-oxo-1-phenyl-5,6,7,7a-tetrahydro-2-benzothiophene-1-carboxylic acid IUPAC Name: 3-methylsulfanyl-4-oxo-1-phenyl-5,6,7,7a-tetrahydro-2-benzothiophene-1-carboxylic acid Traditional Name: 4-keto-3-(methylthio)-1-phenyl-5,6,7,7a-tetrahydroisobenzothiophene-1-carboxylic acid Formula: C16H16O3S2 MolecularWeight: 320.42644

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=C2C(CCCC2=O)C(S1)(C3=CC=CC=C3)C(=O)O

Isomeric SMILES

CSC1=C2C(CCCC2=O)C(S1)(C3=CC=CC=C3)C(=O)O

InChI

InChI=1S/C16H16O3S2/c1-20-14-13-11(8-5-9-12(13)17)16(21-14,15(18)19)10-6-3-2-4-7-10/h2-4,6-7,11H,5,8-9H2,1H3,(H,18,19)