[2-ethoxy-4-(4-oxidanylpiperidin-1-yl)carbothioyl-phenyl] 4-methylbenzenesulfonate

Systemtic Name: [2-ethoxy-4-(4-oxidanylpiperidin-1-yl)carbothioyl-phenyl] 4-methylbenzenesulfonate Openeye Name: [2-ethoxy-4-(4-hydroxypiperidine-1-carbothioyl)phenyl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [2-ethoxy-4-[(4-hydroxy-1-piperidinyl)-sulfanylidenemethyl]phenyl] ester IUPAC Name: [2-ethoxy-4-(4-hydroxypiperidine-1-carbothioyl)phenyl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [2-ethoxy-4-(4-hydroxypiperidine-1-carbothioyl)phenyl] ester Formula: C21H25NO5S2 MolecularWeight: 435.5569

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C=CC(=C1)C(=S)N2CCC(CC2)O)OS(=O)(=O)C3=CC=C(C=C3)C

Isomeric SMILES

CCOC1=C(C=CC(=C1)C(=S)N2CCC(CC2)O)OS(=O)(=O)C3=CC=C(C=C3)C

InChI

InChI=1S/C21H25NO5S2/c1-3-26-20-14-16(21(28)22-12-10-17(23)11-13-22)6-9-19(20)27-29(24,25)18-7-4-15(2)5-8-18/h4-9,14,17,23H,3,10-13H2,1-2H3