3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
20 19 0 0 0 0 0 0 0999 V2000
3.3197 -0.0929 0.2665 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.5105 0.5986 -0.0244 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5325 -1.4498 0.2289 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7493 0.4929 -0.1194 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6577 -0.1557 0.1448 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7097 0.5982 0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6850 2.0893 -0.1369 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0731 -0.0855 -0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5908 -0.2377 0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0841 -1.7574 -0.3927 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2017 2.3050 -1.0946 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6876 2.5253 -0.1508 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1127 2.5659 0.6649 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6673 1.4948 -0.2629 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0330 -1.1665 0.0543 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5581 0.1375 -1.0513 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6366 0.3829 0.7126 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0456 -2.2773 -0.4127 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6912 -1.7125 -1.4121 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3959 -2.3272 0.2374 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 10 1 0 0 0 0
2 5 1 0 0 0 0
2 9 1 0 0 0 0
3 9 2 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 14 1 0 0 0 0
5 6 2 3 0 0 0
6 7 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
8 17 1 0 0 0 0
10 18 1 0 0 0 0
10 19 1 0 0 0 0
10 20 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
methyl N-(methylcarbamoyloxy)ethanimidothioate
4.2 InChI
InChI=1S/C5H10N2O2S/c1-4(10-3)7-9-5(8)6-2/h1-3H3,(H,6,8)
4.3 InChIKey
UHXUZOCRWCRNSJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=NOC(=O)NC)SC
4.5 Isomeric SMILES
-
4.6 SDF file
5. Spectroscopic data
5.1 13C nuclear magnetic resonance (13C NMR)
5.2 1H nuclear magnetic resonance (1H NMR)
5.3 Mass spectrometry (MS)
5.4 Infrared spectroscopy (IR)
5.5 Ultraviolet/visible spectroscopy (UV/Vis)