3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
52 53 0 0 0 0 0 0 0999 V2000
3.5701 -0.4984 0.4491 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.1529 -1.0111 -1.2146 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7213 -0.7129 0.9287 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2776 2.0280 0.1980 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7115 -3.0064 1.2382 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7368 1.8717 -2.0179 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7307 -1.9559 0.7779 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8682 0.1282 -0.9843 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3971 -0.9192 -1.9671 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5843 -1.0530 -0.9849 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8836 -0.8280 0.2995 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5143 -0.8391 0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3993 -2.0521 -2.9946 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4079 0.4366 -2.6846 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4105 -0.6719 1.5689 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6188 -0.6967 1.1381 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5242 -0.5175 2.6380 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1365 -0.5306 2.4239 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3499 -1.9815 0.9994 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1947 3.1565 0.6031 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5282 4.4996 0.6494 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6635 3.3210 0.2391 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0041 4.3270 0.9708 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5393 -3.1654 0.8130 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2525 1.3838 -1.0131 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9458 -0.7128 -2.1695 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0195 -2.0582 -0.9965 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3714 -0.3160 -1.1706 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3115 -2.0444 -3.5998 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3169 -3.0265 -2.4997 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5351 -1.9732 -3.6640 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5271 0.5422 -3.3282 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3651 1.2634 -1.9664 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3055 0.5583 -3.2994 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4820 -0.6734 1.7367 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9110 -0.3909 3.6455 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4663 -0.4111 3.2714 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2938 2.4952 -0.1232 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1141 2.6473 1.5715 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0665 5.1449 1.4056 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4300 5.0090 -0.3164 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7974 3.8623 -0.7047 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1808 3.8976 1.0135 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5014 3.7129 0.2130 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5026 5.3009 0.9999 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1395 3.8461 1.9449 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0216 -3.3068 -0.1593 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9228 -4.0424 1.0282 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2988 -3.0708 1.5953 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2922 -1.5807 -2.0396 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6182 -0.1650 -3.0574 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9781 -1.0422 -2.3236 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 8 1 0 0 0 0
2 9 1 0 0 0 0
2 12 1 0 0 0 0
3 16 1 0 0 0 0
3 19 1 0 0 0 0
4 22 1 0 0 0 0
4 25 1 0 0 0 0
5 19 2 0 0 0 0
6 25 2 0 0 0 0
7 19 1 0 0 0 0
7 24 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
10 11 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 12 2 0 0 0 0
11 15 1 0 0 0 0
12 16 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 17 2 0 0 0 0
15 35 1 0 0 0 0
16 18 2 0 0 0 0
17 18 1 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
21 23 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2,2-dimethyl-3H-1-benzofuran-7-yl) N-[butoxycarbonyl(methyl)amino]sulfanyl-N-methylcarbamate
4.2 InChI
InChI=1S/C18H26N2O5S/c1-6-7-11-23-16(21)19(4)26-20(5)17(22)24-14-10-8-9-13-12-18(2,3)25-15(13)14/h8-10H,6-7,11-12H2,1-5H3
4.3 InChIKey
HAWJXYBZNNRMNO-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCOC(=O)N(C)SN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C
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)
