(Z)-but-2-enedioate; (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-phenylsulfanylpropanoate

Systemtic Name: (Z)-but-2-enedioate; (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-phenylsulfanylpropanoate Openeye Name: (Z)-but-2-enedioate; (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-phenylsulfanylpropanoate CAS Name: (Z)-2-butenedioate; 2-(phenylthio)propanoic acid (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) ester IUPAC Name: (Z)-but-2-enedioate; (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-phenylsulfanylpropanoate Traditional Name: 2-(phenylthio)propionic acid (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) ester maleate Formula: C21H25NO6S-2 MolecularWeight: 419.4913

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)OC1CC2CCC(C1)N2C)SC3=CC=CC=C3.C(=CC(=O)[O-])C(=O)[O-]

Isomeric SMILES

CC(C(=O)OC1CC2CCC(C1)N2C)SC3=CC=CC=C3.C(=C\C(=O)[O-])\C(=O)[O-]

InChI

InChI=1S/C17H23NO2S.C4H4O4/c1-12(21-16-6-4-3-5-7-16)17(19)20-15-10-13-8-9-14(11-15)18(13)2;5-3(6)1-2-4(7)8/h3-7,12-15H,8-11H2,1-2H3;1-2H,(H,5,6)(H,7,8)/p-2/b;2-1-