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Triallate |
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ID: API-45507 CAS:2303-17-5 Supplier:APIchem SMILES:Cl/C(=C(\Cl)Cl)CSC(=O)N(C(C)C)C(C)C ChemMol.com FORMULA: C10H16Cl3NOS
MASS: 304.6641
EXACT MASS: 303.0018182
INTERATOMIC DISTANCES
Cl 1 Cl 2 Cl 3 S 4 O 5 N 6
------------------------------------------------------------------
Cl 1 0.0000
Cl 2 2.0000 0.0000
Cl 3 2.6457 1.7320 0.0000
S 4 2.0000 3.4641 3.0000 0.0000
O 5 3.6056 4.5826 3.4641 1.7320 0.0000
N 6 3.6056 5.1962 4.5826 1.7321 1.7321 0.0000
C 7 4.5826 6.0828 5.2915 2.6458 2.0000 1.0000
C 8 3.4642 5.2915 5.0001 2.0000 2.6458 1.0000
C 9 4.3590 6.2450 6.0000 3.0000 3.4641 1.7320
C 10 2.6458 4.5826 4.5826 1.7320 3.0000 1.7321
C 11 5.2915 6.9282 6.2450 3.4641 3.0000 1.7320
C 12 5.0001 6.2450 5.1962 3.0000 1.7321 1.7320
C 13 3.0000 4.3589 3.6055 1.0000 1.0000 1.0001
C 14 1.7321 2.6458 2.0000 1.0000 2.0000 2.6458
C 15 1.0000 1.7320 1.7320 1.7321 3.0000 3.4642
C 16 1.7320 1.0000 1.0000 2.6458 3.6055 4.3590
H 17 4.4187 6.0634 5.4429 2.6009 2.3716 0.8743
H 18 2.9436 4.7100 4.3800 1.3800 2.2146 0.8743
H 19 4.6403 6.4446 6.0320 3.0634 3.1995 1.5200
H 20 4.9340 6.8428 6.6200 3.6200 4.0130 2.2900
H 21 4.1518 6.1022 6.0320 3.0634 3.8121 2.1114
H 22 3.0874 5.0675 5.1724 2.3520 3.5505 2.1114
H 23 2.2146 4.2029 4.4187 1.8397 3.3533 2.2901
H 24 2.2884 4.1339 4.0019 1.1121 2.4825 1.5201
H 25 5.7167 7.2581 6.4446 3.8121 3.0634 2.1114
H 26 5.7745 7.4715 6.8428 4.0130 3.6200 2.2900
H 27 4.9081 6.6399 6.1022 3.1995 3.0634 1.5200
H 28 4.4739 5.6451 4.5762 2.4825 1.1121 1.5200
H 29 5.3371 6.4222 5.2331 3.3533 1.8397 2.2901
H 30 5.5457 6.8485 5.8162 3.5505 2.3521 2.1114
H 31 2.0295 2.4059 1.4332 1.5968 2.1944 3.1513
H 32 2.3451 3.1512 2.1944 1.0812 1.4332 2.4060
C 7 C 8 C 9 C 10 C 11 C 12
------------------------------------------------------------------
C 7 0.0000
C 8 1.7320 0.0000
C 9 2.0000 1.0000 0.0000
C 10 2.6458 1.0001 1.7321 0.0000
C 11 1.0000 2.0000 1.7320 3.0000 0.0000
C 12 1.0000 2.6457 3.0000 3.4641 1.7320 0.0000
C 13 1.7321 1.7321 2.6458 2.0000 2.6458 2.0000
C 14 3.4641 3.0000 4.0000 2.6457 4.3589 3.6055
C 15 4.3590 3.6056 4.5826 3.0000 5.1962 4.5826
C 16 5.1962 4.5826 5.5678 4.0000 6.0828 5.2915
H 17 0.6200 1.2346 1.3800 2.2146 0.8743 1.6200
H 18 1.8397 0.6201 1.6200 0.8743 2.3716 2.6009
H 19 1.4956 1.1766 0.6200 2.1115 1.1121 2.4825
H 20 2.3716 1.6199 0.6200 2.2901 1.8397 3.3533
H 21 2.5558 1.1766 0.6200 1.5201 2.3520 3.5505
H 22 2.9083 1.1766 1.5201 0.6200 3.0634 3.8121
H 23 3.2380 1.6200 2.2901 0.6200 3.6200 4.0130
H 24 2.5121 1.1767 2.1115 0.6200 3.0634 3.1995
H 25 1.1766 2.5557 2.3520 3.5505 0.6200 1.5200
H 26 1.6199 2.3715 1.8396 3.3533 0.6200 2.2900
H 27 1.1766 1.4955 1.1121 2.4825 0.6200 2.1114
H 28 1.1766 2.5121 3.0634 3.1995 2.1114 0.6200
H 29 1.6200 3.2380 3.6200 4.0131 2.2901 0.6200
H 30 1.1766 2.9083 3.0634 3.8121 1.5200 0.6200
H 31 3.8918 3.5889 4.5875 3.2657 4.8282 3.8982
H 32 3.1022 2.9561 3.9399 2.8113 4.0507 3.1102
C 13 C 14 C 15 C 16 H 17 H 18
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C 13 0.0000
C 14 1.7320 0.0000
C 15 2.6458 1.0001 0.0000
C 16 3.4641 1.7321 1.0000 0.0000
H 17 1.8397 3.5191 4.3319 5.2331 0.0000
H 18 1.2347 2.3800 3.0074 3.9755 1.5144 0.0000
H 19 2.5121 4.0478 4.7391 5.6973 0.8983 1.7346
H 20 3.2380 4.6200 5.1928 6.1810 1.7732 2.2400
H 21 2.9083 4.0477 4.5068 5.5055 1.9418 1.7346
H 22 2.5558 3.2566 3.5505 4.5475 2.3868 1.3470
H 23 2.3716 2.6008 2.7431 3.7289 2.8292 1.4158
H 24 1.4956 2.0403 2.4825 3.4769 2.2093 0.6950
H 25 2.9083 4.6402 5.5323 6.3723 1.3470 2.8560
H 26 3.2380 4.9339 5.7415 6.6486 1.4157 2.8315
H 27 2.5121 4.1517 4.9156 5.8449 0.6949 1.9650
H 28 1.4956 3.0148 4.0019 4.6842 1.7346 2.3258
H 29 2.3716 3.8242 4.8213 5.4429 2.2400 3.1408
H 30 2.5559 4.2047 5.1725 5.9015 1.7346 2.9814
H 31 2.1829 0.6200 1.0812 1.4155 4.0149 2.9702
H 32 1.4155 0.6199 1.5968 2.1829 3.2553 2.3529
H 19 H 20 H 21 H 22 H 23 H 24
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H 19 0.0000
H 20 0.8768 0.0000
H 21 1.2399 0.8768 0.0000
H 22 2.0379 1.9721 1.1121 0.0000
H 23 2.7145 2.8059 1.9721 0.8768 0.0000
H 24 2.3521 2.7145 2.0379 1.2399 0.8768 0.0000
H 25 1.7320 2.4324 2.9720 3.6571 4.1684 3.5505
H 26 1.2732 1.7320 2.4323 3.3110 3.9665 3.5064
H 27 0.4921 1.2732 1.7320 2.4825 3.0986 2.6328
H 28 2.6328 3.5064 3.5505 3.6267 3.6980 2.8442
H 29 3.0986 3.9665 4.1684 4.3934 4.5380 3.6981
H 30 2.4825 3.3110 3.6571 4.0841 4.3935 3.6268
H 31 4.6008 5.2069 4.6575 3.8765 3.2087 2.6590
H 32 3.8924 4.5534 4.0822 3.4310 2.8966 2.1917
H 25 H 26 H 27 H 28 H 29 H 30
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H 25 0.0000
H 26 0.8768 0.0000
H 27 1.2399 0.8768 0.0000
H 28 2.0379 2.7144 2.3520 0.0000
H 29 1.9721 2.8059 2.7145 0.8768 0.0000
H 30 1.1121 1.9721 2.0379 1.2400 0.8768 0.0000
H 31 5.0577 5.4201 4.6702 3.2849 4.0289 4.5134
H 32 4.2642 4.6496 3.9245 2.5013 3.2725 3.7228
H 31 H 32
----------------------
H 31 0.0000
H 32 0.7971 0.0000
ATOMIC CHARGES
Cl 1 -0.0849480879
Cl 2 -0.0692625618
Cl 3 -0.0692625618
S 4 -0.0618476363
O 5 -0.2627450285
N 6 -0.2874987275
C 7 0.0214025734
C 8 0.0214025734
C 9 -0.0466391998
C 10 -0.0466391998
C 11 -0.0466391998
C 12 -0.0466391998
C 13 0.2752459968
C 14 0.0404457164
C 15 0.0582870245
C 16 0.1215404357
H 17 0.0495227783
H 18 0.0495227783
H 19 0.0247437376
H 20 0.0247437376
H 21 0.0247437376
H 22 0.0247437376
H 23 0.0247437376
H 24 0.0247437376
H 25 0.0247437376
H 26 0.0247437376
H 27 0.0247437376
H 28 0.0247437376
H 29 0.0247437376
H 30 0.0247437376
H 31 0.0439133375
H 32 0.0439133375
BOND ANGLES
14 4 13 C3 S3 C2 119.999
13 4 14 C2 S3 C3 119.999
4 14 15 S3 C3 C2 120.001
4 14 31 S3 C3 HC 160.009
4 14 32 S3 C3 HC 80.000
8 6 7 C3 Nam C3 120.001
6 7 11 Nam C3 C3 119.999
6 7 12 Nam C3 C3 120.001
6 7 17 Nam C3 HC 59.999
13 6 7 C2 Nam C3 120.001
6 7 11 Nam C3 C3 119.999
6 7 12 Nam C3 C3 120.001
6 7 17 Nam C3 HC 59.999
7 6 8 C3 Nam C3 120.001
6 8 9 Nam C3 C3 120.001
6 8 10 Nam C3 C3 119.998
6 8 18 Nam C3 HC 60.003
13 6 8 C2 Nam C3 119.998
6 8 9 Nam C3 C3 120.001
6 8 10 Nam C3 C3 119.998
6 8 18 Nam C3 HC 60.003
7 6 13 C3 Nam C2 120.001
8 6 13 C3 Nam C2 119.998
12 7 11 C3 C3 C3 120.001
7 11 25 C3 C3 HC 90.001
7 11 26 C3 C3 HC 179.974
7 11 27 C3 C3 HC 89.999
17 7 11 HC C3 C3 59.999
7 11 25 C3 C3 HC 90.001
7 11 26 C3 C3 HC 179.974
7 11 27 C3 C3 HC 89.999
11 7 12 C3 C3 C3 120.001
7 12 28 C3 C3 HC 90.000
7 12 29 C3 C3 HC 179.974
7 12 30 C3 C3 HC 90.000
17 7 12 HC C3 C3 179.974
7 12 28 C3 C3 HC 90.000
7 12 29 C3 C3 HC 179.974
7 12 30 C3 C3 HC 90.000
11 7 17 C3 C3 HC 59.999
12 7 17 C3 C3 HC 179.974
10 8 9 C3 C3 C3 120.001
8 9 19 C3 C3 HC 90.001
8 9 20 C3 C3 HC 179.974
8 9 21 C3 C3 HC 89.999
18 8 9 HC C3 C3 179.974
8 9 19 C3 C3 HC 90.001
8 9 20 C3 C3 HC 179.974
8 9 21 C3 C3 HC 89.999
9 8 10 C3 C3 C3 120.001
8 10 22 C3 C3 HC 89.996
8 10 23 C3 C3 HC 179.974
8 10 24 C3 C3 HC 90.004
18 8 10 HC C3 C3 59.995
8 10 22 C3 C3 HC 89.996
8 10 23 C3 C3 HC 179.974
8 10 24 C3 C3 HC 90.004
9 8 18 C3 C3 HC 179.974
10 8 18 C3 C3 HC 59.995
20 9 19 HC C3 HC 90.000
21 9 19 HC C3 HC 179.974
19 9 20 HC C3 HC 90.000
21 9 20 HC C3 HC 90.000
19 9 21 HC C3 HC 179.974
20 9 21 HC C3 HC 90.000
23 10 22 HC C3 HC 90.000
24 10 22 HC C3 HC 179.974
22 10 23 HC C3 HC 90.000
24 10 23 HC C3 HC 90.000
22 10 24 HC C3 HC 179.974
23 10 24 HC C3 HC 90.000
26 11 25 HC C3 HC 90.000
27 11 25 HC C3 HC 179.974
25 11 26 HC C3 HC 90.000
27 11 26 HC C3 HC 90.000
25 11 27 HC C3 HC 179.974
26 11 27 HC C3 HC 90.000
29 12 28 HC C3 HC 90.000
30 12 28 HC C3 HC 179.974
28 12 29 HC C3 HC 90.000
30 12 29 HC C3 HC 90.000
28 12 30 HC C3 HC 179.974
29 12 30 HC C3 HC 90.000
31 14 15 HC C3 C2 79.990
14 15 16 C3 C2 C2 120.001
32 14 15 HC C3 C2 159.999
14 15 16 C3 C2 C2 120.001
15 14 31 C2 C3 HC 79.990
32 14 31 HC C3 HC 80.009
15 14 32 C2 C3 HC 159.999
31 14 32 HC C3 HC 80.009
TORSION ANGLES
14 4 13 5 0.026
14 4 13 6 179.974
13 4 14 15 179.974
13 4 14 31 0.026
13 4 14 32 0.026
8 6 7 11 0.026
8 6 7 12 179.974
8 6 7 17 0.026
13 6 7 11 179.974
13 6 7 12 0.026
13 6 7 17 179.974
7 6 8 9 0.026
7 6 8 10 179.974
7 6 8 18 179.974
13 6 8 9 179.974
13 6 8 10 0.026
13 6 8 18 0.026
7 6 13 4 179.974
7 6 13 5 0.026
8 6 13 4 0.026
8 6 13 5 179.974
6 7 11 25 179.974
6 7 11 26 0.026
6 7 11 27 0.026
12 7 11 25 0.026
12 7 11 26 179.974
12 7 11 27 179.974
17 7 11 25 179.974
17 7 11 26 0.026
17 7 11 27 0.026
6 7 12 28 0.026
6 7 12 29 180.000
6 7 12 30 179.974
11 7 12 28 179.974
11 7 12 29 180.000
11 7 12 30 0.026
17 7 12 28 180.000
17 7 12 29 180.000
17 7 12 30 180.000
6 8 9 19 0.026
6 8 9 20 179.974
6 8 9 21 179.974
10 8 9 19 179.974
10 8 9 20 0.026
10 8 9 21 0.026
18 8 9 19 179.974
18 8 9 20 0.026
18 8 9 21 0.026
6 8 10 22 179.974
6 8 10 23 179.974
6 8 10 24 0.026
9 8 10 22 0.026
9 8 10 23 0.026
9 8 10 24 179.974
18 8 10 22 179.974
18 8 10 23 179.974
18 8 10 24 0.026
4 14 15 1 0.026
4 14 15 16 179.974
31 14 15 1 179.974
31 14 15 16 0.026
32 14 15 1 179.974
32 14 15 16 0.026
1 15 16 2 0.026
1 15 16 3 179.974
14 15 16 2 179.974
14 15 16 3 0.026
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