3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
58 59 0 0 0 0 0 0 0999 V2000
-1.7898 -2.1404 0.0805 S 0 0 0 0 0 0 0 0 0 0 0 0
1.9593 1.2141 -0.0603 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0193 -1.4879 -0.1548 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4960 -1.7078 2.1006 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9684 -1.0088 0.4379 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6803 -2.0829 1.3839 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7958 2.3814 -0.3066 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2731 1.9291 -0.3789 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0887 0.4695 -0.5422 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7624 0.1366 -0.3261 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5731 3.3602 0.8473 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3340 3.0148 -1.6251 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0298 -0.5070 -0.8149 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3203 -1.1717 -0.3715 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6044 -1.8366 -0.8745 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2576 -2.1669 -0.6533 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5672 0.3924 0.6000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2218 -1.0677 -0.3202 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6456 1.1695 1.3530 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0381 -0.4359 -1.6990 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2375 2.6296 1.5518 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3292 -0.5061 -2.5154 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6670 -1.7601 1.1921 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3211 3.4185 2.2694 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1650 0.1524 -3.8759 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2167 -2.3885 2.7023 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8133 2.1307 0.5526 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8132 2.3824 -1.2155 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8290 2.8957 1.8065 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5178 3.6476 0.9169 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1747 4.2669 0.7275 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9021 3.9220 -1.8549 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2695 3.2721 -1.5804 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4472 2.3146 -2.4605 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0724 -0.2539 -0.9741 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3222 -2.6237 -1.0886 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9507 -3.2087 -0.7017 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2714 0.8812 -0.3344 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6662 0.4382 1.2273 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0687 -0.6343 0.2203 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5186 -2.1188 -0.4478 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5917 1.1972 0.8049 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8390 0.7032 2.3272 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7816 0.6256 -1.6321 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2363 -0.9340 -2.2573 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0377 3.0973 0.5805 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3098 2.6807 2.1337 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6244 -1.5525 -2.6550 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1417 -0.0088 -1.9726 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5271 2.9933 3.2568 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2526 3.4204 1.6944 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0052 4.4576 2.4063 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3781 -0.3388 -4.4571 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9060 1.2110 -3.7719 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0983 0.0859 -4.4438 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8709 -1.5740 3.0274 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4101 -2.4934 3.4334 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7778 -3.3277 2.6670 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 6 1 0 0 0 0
2 7 1 0 0 0 0
2 10 1 0 0 0 0
3 14 1 0 0 0 0
3 23 1 0 0 0 0
4 23 2 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
6 23 1 0 0 0 0
6 26 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 9 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 10 2 0 0 0 0
9 13 1 0 0 0 0
10 14 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 15 2 0 0 0 0
13 35 1 0 0 0 0
14 16 2 0 0 0 0
15 16 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
17 19 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 20 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 21 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 22 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 24 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
22 25 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
26 56 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2,2-dimethyl-3H-1-benzofuran-7-yl) N-(dibutylamino)sulfanyl-N-methylcarbamate
4.2 InChI
InChI=1S/C20H32N2O3S/c1-6-8-13-22(14-9-7-2)26-21(5)19(23)24-17-12-10-11-16-15-20(3,4)25-18(16)17/h10-12H,6-9,13-15H2,1-5H3
4.3 InChIKey
JLQUFIHWVLZVTJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCN(CCCC)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)
