(E)-but-2-enedioic acid; 2-dimethylaminoethyl 2-(4-chlorophenyl)sulfanyl-2-methyl-propanoate

Systemtic Name: (E)-but-2-enedioic acid; 2-dimethylaminoethyl 2-(4-chlorophenyl)sulfanyl-2-methyl-propanoate Openeye Name: 2-dimethylaminoethyl 2-(4-chlorophenyl)sulfanyl-2-methyl-propanoate; fumaric acid CAS Name: (E)-2-butenedioic acid; 2-[(4-chlorophenyl)thio]-2-methylpropanoic acid 2-dimethylaminoethyl ester IUPAC Name: (E)-but-2-enedioic acid; 2-dimethylaminoethyl 2-(4-chlorophenyl)sulfanyl-2-methylpropanoate Traditional Name: 2-[(4-chlorophenyl)thio]-2-methyl-propionic acid 2-dimethylaminoethyl ester; fumaric acid Formula: C18H24ClNO6S MolecularWeight: 417.90426

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C(=O)OCCN(C)C)SC1=CC=C(C=C1)Cl.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CC(C)(C(=O)OCCN(C)C)SC1=CC=C(C=C1)Cl.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C14H20ClNO2S.C4H4O4/c1-14(2,13(17)18-10-9-16(3)4)19-12-7-5-11(15)6-8-12;5-3(6)1-2-4(7)8/h5-8H,9-10H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1+