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

Systemtic Name: 2-[3-(aminomethyl)-2-ethylsulfanyl-phenoxy]-4-chloranyl-benzenecarbonitrile; (E)-but-2-enedioic acid Openeye Name: 2-[3-(aminomethyl)-2-ethylsulfanyl-phenoxy]-4-chloro-benzonitrile; fumaric acid CAS Name: 2-[3-(aminomethyl)-2-(ethylthio)phenoxy]-4-chlorobenzonitrile; (E)-2-butenedioic acid IUPAC Name: 2-[3-(aminomethyl)-2-ethylsulfanylphenoxy]-4-chlorobenzonitrile; (E)-but-2-enedioic acid Traditional Name: 2-[3-(aminomethyl)-2-(ethylthio)phenoxy]-4-chloro-benzonitrile; fumaric acid Formula: C20H19ClN2O5S MolecularWeight: 434.89326

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Descriptors Computed from Structure

Canonical SMILES:

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

InChI

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