3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
49 50 0 1 0 0 0 0 0999 V2000
5.9970 -0.8411 -0.8086 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.9666 1.2866 1.7886 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6099 -1.7547 -1.8348 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2721 0.9294 -0.5481 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8788 1.0222 -0.4438 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4972 -0.0829 0.1508 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0018 0.0643 -0.1419 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0589 1.2451 0.6792 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2389 0.4997 1.1132 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4201 -1.2368 -0.6854 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2275 -0.5598 -1.1086 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5406 1.1642 1.0411 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4254 0.7898 -0.1395 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2538 0.4886 0.9106 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0646 -1.1033 -0.9445 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8713 -0.2200 -0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3332 -0.1347 -0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1190 -1.4310 -0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5754 -1.6125 1.4195 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3926 -2.8824 1.5898 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7814 2.2237 -0.8299 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2886 2.1457 -0.9470 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6234 -0.8442 0.9345 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8635 0.8429 -0.9075 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5472 1.5545 1.5952 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9060 2.0417 -0.0600 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5174 1.5270 1.3717 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4849 -0.1398 1.9696 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5762 -2.0746 0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8564 -1.4902 -1.6562 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8622 -1.5282 -1.4544 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1164 0.1551 -1.9311 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8621 2.1407 1.4235 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6838 0.4494 1.8615 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3423 1.5338 -0.9389 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4732 0.7645 0.1762 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4957 -2.2859 -0.3067 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9718 -1.4368 -0.7131 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3427 1.6625 2.4327 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7047 -1.6489 2.0851 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1754 -0.7512 1.7360 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2904 -2.8577 0.9640 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8066 -3.7657 1.3165 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7080 -2.9932 2.6319 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3542 2.5906 -1.7701 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5066 2.9110 -0.0217 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5781 1.4511 -1.7425 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7283 1.7666 -0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7155 3.1288 -1.1641 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 13 1 0 0 0 0
2 14 1 0 0 0 0
2 39 1 0 0 0 0
3 15 2 0 0 0 0
4 5 1 0 0 0 0
4 21 1 0 0 0 0
5 17 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 23 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 24 1 0 0 0 0
8 12 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 14 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 15 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 13 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 16 2 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
19 20 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
21 22 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-3-hydroxy-5-(thian-3-yl)cyclohex-2-en-1-one
4.2 InChI
InChI=1S/C17H27NO3S/c1-3-6-14(18-21-4-2)17-15(19)9-13(10-16(17)20)12-7-5-8-22-11-12/h12-13,19H,3-11H2,1-2H3/b18-14+
4.3 InChIKey
GGWHBJGBERXSLL-NBVRZTHBSA-N
4.4 Canonical SMILES
CCCC(=NOCC)C1=C(CC(CC1=O)C2CCCSC2)O
4.5 Isomeric SMILES
CCC/C(=N\OCC)/C1=C(CC(CC1=O)C2CCCSC2)O
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)
