(E)-but-2-enedioic acid; 4-chloranyl-2-[3-(methylaminomethyl)-2-methylsulfanyl-phenoxy]benzenecarbonitrile

Systemtic Name: (E)-but-2-enedioic acid; 4-chloranyl-2-[3-(methylaminomethyl)-2-methylsulfanyl-phenoxy]benzenecarbonitrile Openeye Name: 4-chloro-2-[3-(methylaminomethyl)-2-methylsulfanyl-phenoxy]benzonitrile; fumaric acid CAS Name: (E)-2-butenedioic acid; 4-chloro-2-[3-(methylaminomethyl)-2-(methylthio)phenoxy]benzonitrile IUPAC Name: (E)-but-2-enedioic acid; 4-chloro-2-[3-(methylaminomethyl)-2-methylsulfanylphenoxy]benzonitrile Traditional Name: 4-chloro-2-[3-(methylaminomethyl)-2-(methylthio)phenoxy]benzonitrile; fumaric acid Formula: C20H19ClN2O5S MolecularWeight: 434.89326

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Descriptors Computed from Structure

Canonical SMILES:

CNCC1=C(C(=CC=C1)OC2=C(C=CC(=C2)Cl)C#N)SC.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CNCC1=C(C(=CC=C1)OC2=C(C=CC(=C2)Cl)C#N)SC.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C16H15ClN2OS.C4H4O4/c1-19-10-12-4-3-5-14(16(12)21-2)20-15-8-13(17)7-6-11(15)9-18;5-3(6)1-2-4(7)8/h3-8,19H,10H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+