5-[4-(5-methylsulfonylpyridin-2-yl)sulfanylphenyl]-2-(1-oxidanylpropylidene)cyclohexane-1,3-dione

Systemtic Name: 5-[4-(5-methylsulfonylpyridin-2-yl)sulfanylphenyl]-2-(1-oxidanylpropylidene)cyclohexane-1,3-dione Openeye Name: 2-(1-hydroxypropylidene)-5-[4-[(5-methylsulfonyl-2-pyridyl)sulfanyl]phenyl]cyclohexane-1,3-dione CAS Name: 2-(1-hydroxypropylidene)-5-[4-[(5-methylsulfonyl-2-pyridinyl)thio]phenyl]cyclohexane-1,3-dione IUPAC Name: 2-(1-hydroxypropylidene)-5-[4-(5-methylsulfonylpyridin-2-yl)sulfanylphenyl]cyclohexane-1,3-dione Traditional Name: 2-(1-hydroxypropylidene)-5-[4-[(5-mesyl-2-pyridyl)thio]phenyl]cyclohexane-1,3-quinone Formula: C21H21NO5S2 MolecularWeight: 431.52514

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=C1C(=O)CC(CC1=O)C2=CC=C(C=C2)SC3=NC=C(C=C3)S(=O)(=O)C)O

Isomeric SMILES

CCC(=C1C(=O)CC(CC1=O)C2=CC=C(C=C2)SC3=NC=C(C=C3)S(=O)(=O)C)O

InChI

InChI=1S/C21H21NO5S2/c1-3-17(23)21-18(24)10-14(11-19(21)25)13-4-6-15(7-5-13)28-20-9-8-16(12-22-20)29(2,26)27/h4-9,12,14,23H,3,10-11H2,1-2H3