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

Systemtic Name: (E)-but-2-enedioic acid; 4-chloranyl-2-[3-(dimethylaminomethyl)-2-ethylsulfanyl-phenoxy]benzenecarbonitrile Openeye Name: 4-chloro-2-[3-(dimethylaminomethyl)-2-ethylsulfanyl-phenoxy]benzonitrile; fumaric acid CAS Name: (E)-2-butenedioic acid; 4-chloro-2-[3-(dimethylaminomethyl)-2-(ethylthio)phenoxy]benzonitrile IUPAC Name: (E)-but-2-enedioic acid; 4-chloro-2-[3-(dimethylaminomethyl)-2-ethylsulfanylphenoxy]benzonitrile Traditional Name: 4-chloro-2-[3-(dimethylaminomethyl)-2-(ethylthio)phenoxy]benzonitrile; fumaric acid Formula: C22H23ClN2O5S MolecularWeight: 462.94642

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Descriptors Computed from Structure

Canonical SMILES:

CCSC1=C(C=CC=C1OC2=C(C=CC(=C2)Cl)C#N)CN(C)C.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CCSC1=C(C=CC=C1OC2=C(C=CC(=C2)Cl)C#N)CN(C)C.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C18H19ClN2OS.C4H4O4/c1-4-23-18-14(12-21(2)3)6-5-7-16(18)22-17-10-15(19)9-8-13(17)11-20;5-3(6)1-2-4(7)8/h5-10H,4,12H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+