3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
31 32 0 0 0 0 0 0 0999 V2000
-1.8126 0.0369 -0.9057 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.2191 -0.1712 -1.7588 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.8651 -0.0113 -0.3478 P 0 0 0 0 0 0 0 0 0 0 0 0
0.9753 -2.3378 0.2195 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9373 2.2902 0.4370 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1246 1.2841 0.6159 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0233 -1.1747 0.7905 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5323 -0.0314 0.3965 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6607 -0.6873 -0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6482 0.6981 0.0509 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2970 -1.1641 0.2119 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2760 1.1271 0.3198 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8957 -0.0560 0.6438 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8194 -1.3965 -0.2559 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7938 1.4476 -0.1218 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9925 -0.6580 -0.4347 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9799 0.7504 -0.3681 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0919 2.5959 0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8801 -2.5420 0.4431 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1558 -0.9842 1.1603 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1683 0.7987 1.2698 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8295 -2.4789 -0.3066 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7845 2.5299 -0.0703 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9293 -1.1745 -0.6275 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9071 1.2994 -0.5106 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9434 3.3033 0.8980 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0437 2.8177 -0.4104 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2727 2.7070 -0.6361 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0721 -2.6822 -0.2787 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8188 -2.9155 0.0266 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6463 -3.1077 1.3485 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 13 1 0 0 0 0
2 3 2 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
4 11 2 0 0 0 0
5 12 2 0 0 0 0
6 18 1 0 0 0 0
7 19 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 14 2 0 0 0 0
10 12 1 0 0 0 0
10 15 2 0 0 0 0
13 20 1 0 0 0 0
13 21 1 0 0 0 0
14 16 1 0 0 0 0
14 22 1 0 0 0 0
15 17 1 0 0 0 0
15 23 1 0 0 0 0
16 17 2 0 0 0 0
16 24 1 0 0 0 0
17 25 1 0 0 0 0
18 26 1 0 0 0 0
18 27 1 0 0 0 0
18 28 1 0 0 0 0
19 29 1 0 0 0 0
19 30 1 0 0 0 0
19 31 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2-(dimethoxyphosphinothioylsulfanylmethyl)isoindole-1,3-dione
4.2 InChI
InChI=1S/C11H12NO4PS2/c1-15-17(18,16-2)19-7-12-10(13)8-5-3-4-6-9(8)11(12)14/h3-6H,7H2,1-2H3
4.3 InChIKey
LMNZTLDVJIUSHT-UHFFFAOYSA-N
4.4 Canonical SMILES
COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2C1=O
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)