3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
40 42 0 0 0 0 0 0 0999 V2000
-5.8272 1.5630 -0.1254 S 0 0 0 0 0 0 0 0 0 0 0 0
7.3657 0.2085 1.2029 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5659 -0.8884 -0.7778 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3581 0.6493 0.9523 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4682 -1.4093 0.2523 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9428 -1.0651 0.5857 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5805 -0.1674 0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4081 -2.2374 -1.0513 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9705 -2.3038 1.4163 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5742 -0.0640 -0.3623 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0899 1.1370 -0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1762 -0.3280 0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2045 2.2238 -0.2217 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3101 0.7561 -0.0875 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8253 2.0351 -0.2228 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1033 0.5470 -0.1009 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2933 0.3711 -0.1124 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7082 0.1621 -0.1262 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3227 -0.4928 -1.1782 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7020 -0.6598 -1.1198 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4100 -0.1731 -0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6976 0.4683 0.9739 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8507 -0.3321 0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0211 -0.6910 1.6168 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5428 -1.9852 0.5608 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0823 -3.1002 -1.0035 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6851 -1.6418 -1.9279 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3994 -2.6250 -1.2374 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9904 -2.7495 1.2174 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8913 -1.7317 2.3484 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6608 -3.1373 1.5938 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4792 -0.3667 -1.4088 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6442 0.0253 -0.1480 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7442 -1.3232 0.1485 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5822 3.2381 -0.3402 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1710 2.8956 -0.3377 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7615 -0.8694 -2.0271 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2074 -1.1714 -1.9345 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1700 0.8780 1.8610 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3389 0.0956 1.2525 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 23 1 0 0 0 0
2 40 1 0 0 0 0
3 23 2 0 0 0 0
4 18 2 0 0 0 0
4 22 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
6 10 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 11 2 0 0 0 0
7 12 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 13 1 0 0 0 0
12 14 2 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 15 1 0 0 0 0
14 16 1 0 0 0 0
15 36 1 0 0 0 0
16 17 3 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
19 37 1 0 0 0 0
20 21 1 0 0 0 0
20 38 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 39 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
6-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridine-3-carboxylic acid
4.2 InChI
InChI=1S/C19H17NO2S/c1-19(2)9-10-23-17-8-4-13(11-16(17)19)3-6-15-7-5-14(12-20-15)18(21)22/h4-5,7-8,11-12H,9-10H2,1-2H3,(H,21,22)
4.3 InChIKey
IQIBKLWBVJPOQO-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(CCSC2=C1C=C(C=C2)C#CC3=NC=C(C=C3)C(=O)O)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)
