(E)-but-2-enedioic acid; N,N-diethyl-3-phenyl-3-(thian-2-yl)propan-1-amine

Systemtic Name: (E)-but-2-enedioic acid; N,N-diethyl-3-phenyl-3-(thian-2-yl)propan-1-amine Openeye Name: N,N-diethyl-3-phenyl-3-tetrahydrothiopyran-2-yl-propan-1-amine; fumaric acid CAS Name: (E)-2-butenedioic acid; N,N-diethyl-3-phenyl-3-(2-thianyl)-1-propanamine IUPAC Name: (E)-but-2-enedioic acid; N,N-diethyl-3-phenyl-3-(thian-2-yl)propan-1-amine Traditional Name: diethyl-(3-phenyl-3-tetrahydrothiopyran-2-yl-propyl)amine; fumaric acid Formula: C22H33NO4S MolecularWeight: 407.56672

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Descriptors Computed from Structure

Canonical SMILES:

CCN(CC)CCC(C1CCCCS1)C2=CC=CC=C2.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CCN(CC)CCC(C1CCCCS1)C2=CC=CC=C2.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C18H29NS.C4H4O4/c1-3-19(4-2)14-13-17(16-10-6-5-7-11-16)18-12-8-9-15-20-18;5-3(6)1-2-4(7)8/h5-7,10-11,17-18H,3-4,8-9,12-15H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+