3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
48 51 0 1 0 0 0 0 0999 V2000
3.9111 0.3401 0.4353 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.8256 4.5352 -0.1470 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.3648 -0.2957 0.9889 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8855 -0.3736 0.4440 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8161 -1.2907 0.0591 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7019 -1.4171 -1.1880 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3972 -0.8807 -0.3311 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1437 -1.7467 -0.8114 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6681 -0.7535 0.2200 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7214 -0.6431 1.4127 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4745 -0.7247 0.8731 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1918 1.0040 0.3074 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7677 -1.4393 0.1336 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5277 1.4501 0.2662 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1605 -1.2353 0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1845 1.9840 0.1706 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2971 -2.7368 -0.1651 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8261 2.8168 0.1228 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0306 -2.2938 -0.2417 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4867 3.3405 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1658 -3.7841 -0.4842 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8089 3.7577 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5341 -3.5632 -0.5195 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6649 3.9499 -1.6460 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7666 -2.2638 0.5656 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3119 -2.2005 -1.8487 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6855 -0.4809 -1.7615 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0098 -1.6173 -1.0421 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4393 0.0454 -0.9158 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1906 -2.7620 -0.3987 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7783 -1.7322 -1.7042 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7865 0.2316 -0.2490 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6610 -1.0656 0.5624 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3812 0.6171 0.5332 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0870 0.1281 2.0995 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7058 -1.5835 1.9765 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8533 0.0217 1.5828 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4676 -1.6475 1.4692 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8660 1.7156 0.2043 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2449 -2.9974 -0.1354 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8575 3.1631 0.1025 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1073 -2.1398 -0.2754 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7682 -4.7720 -0.6984 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0692 4.8068 -0.1105 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2135 -4.3741 -0.7634 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1321 2.9766 -1.4743 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9550 3.8718 -2.4739 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4453 4.6645 -1.9210 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 15 1 0 0 0 0
2 20 1 0 0 0 0
2 24 1 0 0 0 0
3 5 1 0 0 0 0
3 10 1 0 0 0 0
3 34 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 25 1 0 0 0 0
6 8 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 11 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 9 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 10 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 14 2 0 0 0 0
12 16 1 0 0 0 0
13 15 1 0 0 0 0
13 17 2 0 0 0 0
14 18 1 0 0 0 0
15 19 2 0 0 0 0
16 20 2 0 0 0 0
16 39 1 0 0 0 0
17 21 1 0 0 0 0
17 40 1 0 0 0 0
18 22 2 0 0 0 0
18 41 1 0 0 0 0
19 23 1 0 0 0 0
19 42 1 0 0 0 0
20 22 1 0 0 0 0
21 23 2 0 0 0 0
21 43 1 0 0 0 0
22 44 1 0 0 0 0
23 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2-methylsulfanyl-10-(2-piperidin-2-ylethyl)phenothiazine
4.2 InChI
InChI=1S/C20H24N2S2/c1-23-16-9-10-20-18(14-16)22(13-11-15-6-4-5-12-21-15)17-7-2-3-8-19(17)24-20/h2-3,7-10,14-15,21H,4-6,11-13H2,1H3
4.3 InChIKey
UFDCSHQNNVQXAS-UHFFFAOYSA-N
4.4 Canonical SMILES
CSC1=CC2=C(C=C1)SC3=CC=CC=C3N2CCC4CCCCN4
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)
