2-methyl-2-(2-propan-2-ylsulfanylethyl)-1,2-oxaziridin-2-ium-3-one; (phenylmethyl) 3-phenylpropanoate

Systemtic Name: 2-methyl-2-(2-propan-2-ylsulfanylethyl)-1,2-oxaziridin-2-ium-3-one; (phenylmethyl) 3-phenylpropanoate Openeye Name: benzyl 3-phenylpropanoate; 2-(2-isopropylsulfanylethyl)-2-methyl-oxaziridin-2-ium-3-one CAS Name: 2-methyl-2-[2-(propan-2-ylthio)ethyl]-3-oxaziridin-2-iumone; 3-phenylpropanoic acid (phenylmethyl) ester IUPAC Name: benzyl 3-phenylpropanoate; 2-methyl-2-(2-propan-2-ylsulfanylethyl)oxaziridin-2-ium-3-one Traditional Name: 2-[2-(isopropylthio)ethyl]-2-methyl-oxaziridin-2-ium-3-one; 3-phenylpropionic acid benzyl ester Formula: C23H30NO4S+ MolecularWeight: 416.5536

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)SCC[N+]1(C(=O)O1)C.C1=CC=C(C=C1)CCC(=O)OCC2=CC=CC=C2

Isomeric SMILES

CC(C)SCC[N+]1(C(=O)O1)C.C1=CC=C(C=C1)CCC(=O)OCC2=CC=CC=C2

InChI

InChI=1S/C16H16O2.C7H14NO2S/c17-16(12-11-14-7-3-1-4-8-14)18-13-15-9-5-2-6-10-15;1-6(2)11-5-4-8(3)7(9)10-8/h1-10H,11-13H2;6H,4-5H2,1-3H3/q;+1