(E)-but-2-enedioic acid; O-(2-dimethylaminoethyl) 2-propylpentanethioate

Systemtic Name: (E)-but-2-enedioic acid; O-(2-dimethylaminoethyl) 2-propylpentanethioate Openeye Name: O-(2-dimethylaminoethyl) 2-propylpentanethioate; fumaric acid CAS Name: (E)-2-butenedioic acid; 2-propylpentanethioic acid O-(2-dimethylaminoethyl) ester IUPAC Name: (E)-but-2-enedioic acid; O-(2-dimethylaminoethyl) 2-propylpentanethioate Traditional Name: fumaric acid; 2-propylpentanethioic acid O-(2-dimethylaminoethyl) ester Formula: C16H29NO5S MolecularWeight: 347.47016

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(CCC)C(=S)OCCN(C)C.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CCCC(CCC)C(=S)OCCN(C)C.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C12H25NOS.C4H4O4/c1-5-7-11(8-6-2)12(15)14-10-9-13(3)4;5-3(6)1-2-4(7)8/h11H,5-10H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1+