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2-Phenylbenzothiazole |
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ID: API-42757 CAS:883-93-2 Supplier:APIchem SMILES:s1c2c(nc1c1ccccc1)cccc2 ChemMol.com FORMULA: C13H9NS
MASS: 211.2823
EXACT MASS: 211.0455703
INTERATOMIC DISTANCES
S 1 N 2 C 3 C 4 C 5 C 6
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S 1 0.0000
N 2 1.6094 0.0000
C 3 0.9941 1.6117 0.0000
C 4 1.6117 0.9941 1.0000 0.0000
C 5 0.9940 0.9940 1.6095 1.6095 0.0000
C 6 1.7763 1.7763 2.5788 2.5788 1.0000 0.0000
C 7 1.8228 2.5576 1.0000 1.7320 2.5962 3.5401
C 8 2.5576 1.8228 1.7320 1.0000 2.5962 3.5401
C 9 2.6707 2.0845 3.3236 3.0519 1.7320 1.0000
C 10 2.0845 2.6707 3.0519 3.3236 1.7320 1.0000
C 11 2.6956 2.9792 1.7320 2.0000 3.3000 4.2911
C 12 2.9792 2.6956 2.0000 1.7320 3.3000 4.2911
C 13 3.5071 3.0842 4.2551 4.0465 2.6457 1.7320
C 14 3.0842 3.5071 4.0465 4.2551 2.6457 1.7320
C 15 3.6728 3.6728 4.5574 4.5574 3.0000 2.0000
H 16 1.9872 3.0271 1.4158 2.2901 2.8922 3.7625
H 17 3.0271 1.9872 2.2901 1.4158 2.8922 3.7625
H 18 2.8319 1.8718 3.3195 2.8659 1.8397 1.4158
H 19 1.8718 2.8319 2.8659 3.3195 1.8397 1.4158
H 20 3.2152 3.5979 2.2900 2.6199 3.8842 4.8667
H 21 3.5979 3.2152 2.6199 2.2900 3.8842 4.8667
H 22 4.0485 3.4459 4.7388 4.4328 3.1408 2.2901
H 23 3.4459 4.0485 4.4328 4.7388 3.1408 2.2901
H 24 4.2799 4.2799 5.1741 5.1741 3.6200 2.6200
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 2.0000 0.0000
C 9 4.3197 3.8982 0.0000
C 10 3.8982 4.3197 1.7320 0.0000
C 11 1.0000 1.7320 4.9540 4.7759 0.0000
C 12 1.7320 1.0000 4.7759 4.9540 1.0000 0.0000
C 13 5.2394 4.8977 1.0000 2.0000 5.9216 5.7735
C 14 4.8977 5.2394 2.0000 1.0000 5.7735 5.9216
C 15 5.4878 5.4878 1.7320 1.7320 6.2818 6.2818
H 16 0.6200 2.6200 4.6215 3.9682 1.4158 2.2901
H 17 2.6200 0.6200 3.9682 4.6215 2.2901 1.4158
H 18 4.3166 3.6085 0.6201 2.2901 4.8416 4.5426
H 19 3.6085 4.3166 2.2901 0.6201 4.5426 4.8416
H 20 1.4157 2.2900 5.5575 5.2991 0.6200 1.4158
H 21 2.2900 1.4157 5.2991 5.5575 1.4158 0.6200
H 22 5.7337 5.2215 1.4158 2.6200 6.3631 6.1387
H 23 5.2215 5.7337 2.6200 1.4158 6.1387 6.3631
H 24 6.0984 6.0984 2.2901 2.2901 6.9000 6.9000
C 13 C 14 C 15 H 16 H 17 H 18
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C 13 0.0000
C 14 1.7320 0.0000
C 15 1.0000 1.0000 0.0000
H 16 5.4909 4.9536 5.6338 0.0000
H 17 4.9536 5.4909 5.6338 3.2400 0.0000
H 18 1.4158 2.6200 2.2901 4.6901 3.5925 0.0000
H 19 2.6200 1.4158 2.2901 3.5925 4.6901 2.8060
H 20 6.5180 6.2990 6.8469 1.6199 2.8059 5.4576
H 21 6.2990 6.5180 6.8469 2.8059 1.6199 5.0239
H 22 0.6201 2.2901 1.4158 6.0200 5.2104 1.6200
H 23 2.2901 0.6201 1.4158 5.2104 6.0200 3.2401
H 24 1.4158 1.4158 0.6200 6.2302 6.2302 2.8059
H 19 H 20 H 21 H 22 H 23 H 24
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H 19 0.0000
H 20 5.0239 0.0000
H 21 5.4576 1.6200 0.0000
H 22 3.2401 6.9695 6.6354 0.0000
H 23 1.6200 6.6354 6.9695 2.8060 0.0000
H 24 2.8059 7.4629 7.4629 1.6200 1.6200 0.0000
ATOMIC CHARGES
S 1 -0.0671851782
N 2 -0.2390298799
C 3 0.0395318307
C 4 0.0788806873
C 5 0.1094418051
C 6 0.0071512386
C 7 -0.0458875504
C 8 -0.0351864336
C 9 -0.0520498448
C 10 -0.0520498448
C 11 -0.0605795678
C 12 -0.0596854913
C 13 -0.0611212706
C 14 -0.0611212706
C 15 -0.0617210277
H 16 0.0629284014
H 17 0.0639049000
H 18 0.0624250759
H 19 0.0624250759
H 20 0.0617928767
H 21 0.0618231717
H 22 0.0617768523
H 23 0.0617768523
H 24 0.0617585916
BOND ANGLES
5 1 3 Car S2 Car 108.103
1 3 4 S2 Car Car 107.848
1 3 7 S2 Car Car 132.151
3 1 5 Car S2 Car 108.103
1 5 6 S2 Car Car 125.951
5 2 4 Car Nar Car 108.103
2 4 8 Nar Car Car 132.151
4 2 5 Car Nar Car 108.103
2 5 6 Nar Car Car 125.951
7 3 4 Car Car Car 120.001
3 4 8 Car Car Car 120.001
4 3 7 Car Car Car 120.001
3 7 11 Car Car Car 119.999
3 7 16 Car Car HC 120.001
10 6 9 Car Car Car 119.999
6 9 13 Car Car Car 120.001
6 9 18 Car Car HC 120.002
9 6 10 Car Car Car 119.999
6 10 14 Car Car Car 120.001
6 10 19 Car Car HC 120.002
16 7 11 HC Car Car 120.001
7 11 12 Car Car Car 120.001
7 11 20 Car Car HC 119.998
11 7 16 Car Car HC 120.001
17 8 12 HC Car Car 120.001
8 12 21 Car Car HC 119.998
12 8 17 Car Car HC 120.001
18 9 13 HC Car Car 119.997
9 13 15 Car Car Car 120.001
9 13 22 Car Car HC 119.997
13 9 18 Car Car HC 119.997
19 10 14 HC Car Car 119.997
10 14 15 Car Car Car 120.001
10 14 23 Car Car HC 119.997
14 10 19 Car Car HC 119.997
20 11 12 HC Car Car 120.002
11 12 21 Car Car HC 120.002
12 11 20 Car Car HC 120.002
22 13 15 HC Car Car 120.002
13 15 24 Car Car HC 120.001
15 13 22 Car Car HC 120.002
23 14 15 HC Car Car 120.002
14 15 24 Car Car HC 120.001
15 14 23 Car Car HC 120.002
TORSION ANGLES
5 1 3 4 0.026
5 1 3 7 179.974
3 1 5 2 0.026
3 1 5 6 179.974
5 2 4 3 0.026
5 2 4 8 179.974
4 2 5 1 0.026
4 2 5 6 179.974
1 3 4 2 0.026
1 3 4 8 179.974
7 3 4 2 179.974
7 3 4 8 0.026
1 3 7 11 179.974
1 3 7 16 0.026
4 3 7 11 0.026
4 3 7 16 179.974
2 4 8 12 179.974
2 4 8 17 0.026
3 4 8 12 0.026
3 4 8 17 179.974
1 5 6 9 179.974
1 5 6 10 0.026
2 5 6 9 0.026
2 5 6 10 179.974
5 6 9 13 179.974
5 6 9 18 0.026
10 6 9 13 0.026
10 6 9 18 179.974
5 6 10 14 179.974
5 6 10 19 0.026
9 6 10 14 0.026
9 6 10 19 179.974
3 7 11 12 0.026
3 7 11 20 179.974
16 7 11 12 179.974
16 7 11 20 0.026
4 8 12 11 0.026
4 8 12 21 179.974
17 8 12 11 179.974
17 8 12 21 0.026
6 9 13 15 0.026
6 9 13 22 179.974
18 9 13 15 179.974
18 9 13 22 0.026
6 10 14 15 0.026
6 10 14 23 179.974
19 10 14 15 179.974
19 10 14 23 0.026
7 11 12 8 0.026
7 11 12 21 179.974
20 11 12 8 179.974
20 11 12 21 0.026
9 13 15 14 0.026
9 13 15 24 179.974
22 13 15 14 179.974
22 13 15 24 0.026
10 14 15 13 0.026
10 14 15 24 179.974
23 14 15 13 179.974
23 14 15 24 0.026
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