Product Name5-Methyl-1,4-dithiepan-6-one
Molecular FormulaC6H10OS2
Molecular Weight162.273
InChIInChI=1S/C6H10OS2/c1-5-6(7)4-8-2-3-9-5/h5H,2-4H2,1H3
InChIKey DIANDOZHGZAVHY-UHFFFAOYSA-N
SmilesS1CC(=O)C(C)SCC1
-
Parameter ppm Hz
D(A) 3.20 D(B) 2.93 D(C) 3.14 D(D) 3.14 D(E) 3.37 D(F) 3.93 J(A,B) -14.9 J(A,C) 2.1 J(A,D) 4.8 J(A,E) -1.0 J(A,F) 0.0 J(B,C) 11.1 J(B,D) 2.6 J(B,E) 0.0 J(B,F) 0.0 J(C,D) -14.6 J(C,E) 0.0 J(C,F) 0.0 J(D,E) 0.0 J(D,F) 0.0 J(E,F) -17.0 D(G) 4.39 D(J) 1.40 J(G,J) 7.0 COOK,M.J. ET AL. ORG.MAGN.RESON. 21, 339 (1983)Spectral Code: 1H NMR : parameter in CDCl3