(4E)-1-[4-(octylsulfanyloxymethylamino)phenyl]-4-(oxidanylmethylidene)pyrazolidine-3,5-dione

Systemtic Name: (4E)-1-[4-(octylsulfanyloxymethylamino)phenyl]-4-(oxidanylmethylidene)pyrazolidine-3,5-dione Openeye Name: (4E)-4-(hydroxymethylene)-1-[4-(octylsulfanyloxymethylamino)phenyl]pyrazolidine-3,5-dione CAS Name: 1-octanesulfenic acid IUPAC Name: (4E)-4-(hydroxymethylidene)-1-[4-(octylsulfanyloxymethylamino)phenyl]pyrazolidine-3,5-dione Traditional Name: (4E)-4-(hydroxymethylene)-1-[4-[(octylthio)oxymethylamino]phenyl]pyrazolidine-3,5-quinone Formula: C19H27N3O4S MolecularWeight: 393.50038

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCSOCNC1=CC=C(C=C1)N2C(=O)C(=CO)C(=O)N2

Isomeric SMILES

CCCCCCCCSOCNC1=CC=C(C=C1)N2C(=O)/C(=C/O)/C(=O)N2

InChI

InChI=1S/C19H27N3O4S/c1-2-3-4-5-6-7-12-27-26-14-20-15-8-10-16(11-9-15)22-19(25)17(13-23)18(24)21-22/h8-11,13,20,23H,2-7,12,14H2,1H3,(H,21,24)/b17-13+