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Thioperoxydicarbonic diamide ([(H2N)C(S)]2S2), tetraethyl- |
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ID: API-19299 CAS:97-77-8 Supplier:APIchem SMILES:S(SC(=S)N(CC)CC)C(=S)N(CC)CC ChemMol.com FORMULA: C10H20N2S4
MASS: 296.5392
EXACT MASS: 296.0509327
INTERATOMIC DISTANCES
S 1 S 2 S 3 S 4 N 5 N 6
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S 1 0.0000
S 2 1.0000 0.0000
S 3 1.7321 2.0000 0.0000
S 4 2.0000 1.7320 3.6056 0.0000
N 5 1.7321 2.6458 1.7320 3.6055 0.0000
N 6 2.6458 1.7321 3.6056 1.7321 4.3590 0.0000
C 7 2.6458 3.4641 2.0000 4.5826 1.0000 5.1962
C 8 2.0000 3.0000 2.6457 3.4641 1.0000 4.5826
C 9 3.4641 2.6458 4.5826 2.0000 5.1962 1.0000
C 10 3.0000 2.0000 3.4642 2.6458 4.5826 1.0000
C 11 4.0000 3.0000 4.3590 3.4641 5.5678 1.7320
C 12 4.3589 3.4641 5.2915 3.0000 6.0828 1.7320
C 13 3.0000 4.0000 3.4641 4.3589 1.7320 5.5678
C 14 3.4641 4.3589 2.9999 5.2915 1.7320 6.0828
C 15 1.0001 1.7321 1.0000 3.0000 1.0000 3.4642
C 16 1.7320 1.0000 3.0000 1.0000 3.4641 1.0001
H 17 3.1671 2.1943 3.3039 3.1512 4.6148 1.5967
H 18 2.4267 1.4332 2.8556 2.4059 3.9716 1.0812
H 19 3.1021 2.4059 4.3997 1.4332 4.8210 1.0812
H 20 3.8917 3.1512 5.1245 2.1944 5.6148 1.5967
H 21 2.1943 3.1671 3.1512 3.3038 1.5967 4.6148
H 22 1.4332 2.4267 2.4059 2.8555 1.0812 3.9716
H 23 2.4060 3.1022 1.4332 4.3997 1.0812 4.8211
H 24 3.1512 3.8917 2.1943 5.1244 1.5967 5.6148
H 25 3.8121 4.6402 3.0633 5.7166 2.1114 6.3723
H 26 4.0131 4.9340 3.6200 5.7745 2.2901 6.6487
H 27 3.1995 4.1517 3.0633 4.9080 1.5200 5.8449
H 28 3.0634 4.0478 3.1995 4.6402 1.5200 5.6973
H 29 3.6200 4.6200 4.0130 4.9339 2.2900 6.1810
H 30 3.0634 4.0477 3.8121 4.1517 2.1114 5.5055
H 31 4.6402 3.8121 5.7167 3.0634 6.3723 2.1114
H 32 4.9339 4.0130 5.7745 3.6200 6.6486 2.2900
H 33 4.1517 3.1995 4.9081 3.0634 5.8449 1.5200
H 34 4.0478 3.0634 4.6403 3.1995 5.6973 1.5200
H 35 4.6200 3.6200 4.9340 4.0130 6.1810 2.2900
H 36 4.0477 3.0634 4.1518 3.8121 5.5055 2.1114
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 1.7320 0.0000
C 9 6.0828 5.2915 0.0000
C 10 5.2915 5.0001 1.7320 0.0000
C 11 6.2450 6.0000 2.0000 1.0000 0.0000
C 12 6.9282 6.2450 1.0000 2.0000 1.7320 0.0000
C 13 2.0000 1.0000 6.2450 6.0000 7.0000 7.2111
C 14 1.0000 2.0000 6.9282 6.2450 7.2111 7.8102
C 15 1.7320 1.7320 4.3590 3.6056 4.5826 5.1962
C 16 4.3589 3.6055 1.7321 1.7321 2.6458 2.6458
H 17 5.2293 5.1440 2.3451 0.6200 1.0813 2.5068
H 18 4.6716 4.4225 2.0295 0.6200 1.5968 2.5068
H 19 5.7469 4.8263 0.6200 2.0295 2.5068 1.5968
H 20 6.5338 5.6193 0.6199 2.3450 2.5068 1.0812
H 21 2.3451 0.6200 5.2293 5.1440 6.1381 6.2097
H 22 2.0295 0.6200 4.6716 4.4225 5.4215 5.6266
H 23 0.6199 2.0295 5.7470 4.8264 5.7557 6.5469
H 24 0.6199 2.3450 6.5338 5.6193 6.5415 7.3421
H 25 1.1766 2.5557 7.2581 6.4446 7.3846 8.1043
H 26 1.6200 2.3716 7.4716 6.8429 7.8144 8.3705
H 27 1.1766 1.4955 6.6399 6.1022 7.0878 7.5557
H 28 1.4956 1.1766 6.4446 6.0320 7.0274 7.3846
H 29 2.3716 1.6199 6.8428 6.6200 7.6200 7.8143
H 30 2.5558 1.1766 6.1022 6.0320 7.0274 7.0878
H 31 7.2581 6.4446 1.1766 2.5557 2.3520 0.6200
H 32 7.4715 6.8428 1.6199 2.3715 1.8396 0.6200
H 33 6.6399 6.1022 1.1766 1.4955 1.1121 0.6200
H 34 6.4446 6.0320 1.4956 1.1766 0.6200 1.1121
H 35 6.8428 6.6200 2.3716 1.6199 0.6200 1.8397
H 36 6.1022 6.0320 2.5558 1.1766 0.6200 2.3520
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 2.6457 2.6457 0.0000
C 16 4.5826 5.1961 2.6458 0.0000
H 17 6.1381 6.2097 3.6167 2.1829 0.0000
H 18 5.4215 5.6266 2.9899 1.4155 0.7971 0.0000
H 19 5.7556 6.5468 4.0507 1.4155 2.6462 2.1560
H 20 6.5415 7.3421 4.8282 2.1829 2.9532 2.6462
H 21 1.0813 2.5068 2.1828 3.6166 5.3564 4.5992
H 22 1.5968 2.5068 1.4155 2.9898 4.5992 3.8581
H 23 2.5068 1.5967 1.4155 4.0507 4.7175 4.2079
H 24 2.5068 1.0812 2.1828 4.8281 5.4954 5.0015
H 25 2.3520 0.6200 2.9082 5.5322 6.3511 5.8248
H 26 1.8397 0.6201 3.2380 5.7415 6.8205 6.2258
H 27 1.1121 0.6200 2.5120 4.9155 6.1282 5.4916
H 28 0.6200 1.1121 2.5121 4.7390 6.1077 5.4328
H 29 0.6200 1.8397 3.2379 5.1927 6.7553 6.0411
H 30 0.6200 2.3520 2.9083 4.5067 6.2304 5.4809
H 31 7.3846 8.1043 5.5323 2.9083 3.0941 3.0131
H 32 7.8143 8.3704 5.7415 3.2380 2.7883 2.9378
H 33 7.0878 7.5557 4.9156 2.5121 1.9400 2.0634
H 34 7.0274 7.3846 4.7391 2.5121 1.5201 1.7880
H 35 7.6200 7.8143 5.1928 3.2380 1.6309 2.2128
H 36 7.0274 7.0878 4.5068 2.9083 0.8924 1.6343
H 19 H 20 H 21 H 22 H 23 H 24
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H 19 0.0000
H 20 0.7971 0.0000
H 21 4.7174 5.4954 0.0000
H 22 4.2078 5.0015 0.7971 0.0000
H 23 5.4611 6.2332 2.6463 2.1561 0.0000
H 24 6.2331 7.0107 2.9532 2.6462 0.7970 0.0000
H 25 6.9140 7.7034 3.0941 3.0131 1.6343 0.8924
H 26 7.0685 7.8654 2.7884 2.9379 2.2128 1.6309
H 27 6.2199 7.0170 1.9400 2.0634 1.7879 1.5200
H 28 5.9935 6.7883 1.5201 1.7880 2.0634 1.9400
H 29 6.3426 7.1238 1.6309 2.2128 2.9378 2.7883
H 30 5.5768 6.3459 0.8924 1.6343 3.0131 3.0940
H 31 1.6344 0.8924 6.3511 5.8248 6.9141 7.7034
H 32 2.2128 1.6309 6.8204 6.2257 7.0685 7.8653
H 33 1.7880 1.5200 6.1282 5.4916 6.2200 7.0170
H 34 2.0635 1.9400 6.1077 5.4328 5.9936 6.7883
H 35 2.9378 2.7883 6.7553 6.0411 6.3427 7.1238
H 36 3.0131 3.0940 6.2304 5.4809 5.5769 6.3459
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 0.8769 0.0000
H 28 1.7320 1.2733 0.4921 0.0000
H 29 2.4324 1.7321 1.2732 0.8768 0.0000
H 30 2.9720 2.4324 1.7320 1.2399 0.8768 0.0000
H 31 8.4337 8.6455 7.8102 7.6048 7.9747 7.2111
H 32 8.6454 8.9385 8.1334 7.9747 8.4200 7.7007
H 33 7.8102 8.1335 7.3448 7.2111 7.7007 7.0172
H 34 7.6048 7.9748 7.2111 7.1090 7.6452 7.0000
H 35 7.9747 8.4201 7.7007 7.6452 8.2400 7.6451
H 36 7.2111 7.7008 7.0172 7.0000 7.6451 7.1090
H 31 H 32 H 33 H 34 H 35 H 36
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H 31 0.0000
H 32 0.8768 0.0000
H 33 1.2399 0.8768 0.0000
H 34 1.7320 1.2732 0.4921 0.0000
H 35 2.4324 1.7320 1.2732 0.8768 0.0000
H 36 2.9720 2.4323 1.7320 1.2399 0.8768 0.0000
ATOMIC CHARGES
S 1 -0.0271240674
S 2 -0.0271240674
S 3 -0.0271240674
S 4 -0.0271240674
N 5 -0.3189161740
N 6 -0.3189161740
C 7 0.0102701687
C 8 0.0102701687
C 9 0.0102701687
C 10 0.0102701687
C 11 -0.0493436658
C 12 -0.0493436658
C 13 -0.0493436658
C 14 -0.0493436658
C 15 0.1199770203
C 16 0.1199770203
H 17 0.0461169149
H 18 0.0461169149
H 19 0.0461169149
H 20 0.0461169149
H 21 0.0461169149
H 22 0.0461169149
H 23 0.0461169149
H 24 0.0461169149
H 25 0.0244777705
H 26 0.0244777705
H 27 0.0244777705
H 28 0.0244777705
H 29 0.0244777705
H 30 0.0244777705
H 31 0.0244777705
H 32 0.0244777705
H 33 0.0244777705
H 34 0.0244777705
H 35 0.0244777705
H 36 0.0244777705
BOND ANGLES
15 1 2 C2 S3 S3 120.001
1 2 16 S3 S3 C2 119.999
2 1 15 S3 S3 C2 120.001
8 5 7 C3 Nam C3 120.001
5 7 14 Nam C3 C3 119.999
5 7 23 Nam C3 HC 80.000
5 7 24 Nam C3 HC 160.002
15 5 7 C2 Nam C3 119.999
5 7 14 Nam C3 C3 119.999
5 7 23 Nam C3 HC 80.000
5 7 24 Nam C3 HC 160.002
7 5 8 C3 Nam C3 120.001
5 8 13 Nam C3 C3 120.001
5 8 21 Nam C3 HC 159.996
5 8 22 Nam C3 HC 79.997
15 5 8 C2 Nam C3 120.001
5 8 13 Nam C3 C3 120.001
5 8 21 Nam C3 HC 159.996
5 8 22 Nam C3 HC 79.997
7 5 15 C3 Nam C2 119.999
8 5 15 C3 Nam C2 120.001
10 6 9 C3 Nam C3 120.001
6 9 12 Nam C3 C3 119.999
6 9 19 Nam C3 HC 79.993
6 9 20 Nam C3 HC 160.002
16 6 9 C2 Nam C3 120.001
6 9 12 Nam C3 C3 119.999
6 9 19 Nam C3 HC 79.993
6 9 20 Nam C3 HC 160.002
9 6 10 C3 Nam C3 120.001
6 10 11 Nam C3 C3 120.001
6 10 17 Nam C3 HC 159.996
6 10 18 Nam C3 HC 79.997
16 6 10 C2 Nam C3 119.998
6 10 11 Nam C3 C3 120.001
6 10 17 Nam C3 HC 159.996
6 10 18 Nam C3 HC 79.997
9 6 16 C3 Nam C2 120.001
10 6 16 C3 Nam C2 119.998
23 7 14 HC C3 C3 160.002
7 14 25 C3 C3 HC 90.001
7 14 26 C3 C3 HC 179.974
7 14 27 C3 C3 HC 89.999
24 7 14 HC C3 C3 80.000
7 14 25 C3 C3 HC 90.001
7 14 26 C3 C3 HC 179.974
7 14 27 C3 C3 HC 89.999
14 7 23 C3 C3 HC 160.002
24 7 23 HC C3 HC 80.002
14 7 24 C3 C3 HC 80.000
23 7 24 HC C3 HC 80.002
21 8 13 HC C3 C3 80.004
8 13 28 C3 C3 HC 90.001
8 13 29 C3 C3 HC 179.974
8 13 30 C3 C3 HC 89.999
22 8 13 HC C3 C3 160.002
8 13 28 C3 C3 HC 90.001
8 13 29 C3 C3 HC 179.974
8 13 30 C3 C3 HC 89.999
13 8 21 C3 C3 HC 80.004
22 8 21 HC C3 HC 79.999
13 8 22 C3 C3 HC 160.002
21 8 22 HC C3 HC 79.999
19 9 12 HC C3 C3 160.009
9 12 31 C3 C3 HC 90.001
9 12 32 C3 C3 HC 179.974
9 12 33 C3 C3 HC 89.999
20 9 12 HC C3 C3 80.000
9 12 31 C3 C3 HC 90.001
9 12 32 C3 C3 HC 179.974
9 12 33 C3 C3 HC 89.999
12 9 19 C3 C3 HC 160.009
20 9 19 HC C3 HC 80.009
12 9 20 C3 C3 HC 80.000
19 9 20 HC C3 HC 80.009
17 10 11 HC C3 C3 80.004
10 11 34 C3 C3 HC 90.001
10 11 35 C3 C3 HC 179.974
10 11 36 C3 C3 HC 89.999
18 10 11 HC C3 C3 160.002
10 11 34 C3 C3 HC 90.001
10 11 35 C3 C3 HC 179.974
10 11 36 C3 C3 HC 89.999
11 10 17 C3 C3 HC 80.004
18 10 17 HC C3 HC 79.999
11 10 18 C3 C3 HC 160.002
17 10 18 HC C3 HC 79.999
35 11 34 HC C3 HC 90.000
36 11 34 HC C3 HC 179.974
34 11 35 HC C3 HC 90.000
36 11 35 HC C3 HC 90.000
34 11 36 HC C3 HC 179.974
35 11 36 HC C3 HC 90.000
32 12 31 HC C3 HC 90.000
33 12 31 HC C3 HC 179.974
31 12 32 HC C3 HC 90.000
33 12 32 HC C3 HC 90.000
31 12 33 HC C3 HC 179.974
32 12 33 HC C3 HC 90.000
29 13 28 HC C3 HC 90.000
30 13 28 HC C3 HC 179.974
28 13 29 HC C3 HC 90.000
30 13 29 HC C3 HC 90.000
28 13 30 HC C3 HC 179.974
29 13 30 HC C3 HC 90.000
26 14 25 HC C3 HC 89.995
27 14 25 HC C3 HC 179.974
25 14 26 HC C3 HC 89.995
27 14 26 HC C3 HC 90.005
25 14 27 HC C3 HC 179.974
26 14 27 HC C3 HC 90.005
TORSION ANGLES
15 1 2 16 179.974
2 1 15 3 0.026
2 1 15 5 179.974
1 2 16 4 0.026
1 2 16 6 179.974
8 5 7 14 0.026
8 5 7 23 179.974
8 5 7 24 179.974
15 5 7 14 179.974
15 5 7 23 0.026
15 5 7 24 0.026
7 5 8 13 0.026
7 5 8 21 179.974
7 5 8 22 179.974
15 5 8 13 179.974
15 5 8 21 0.026
15 5 8 22 0.026
7 5 15 1 179.974
7 5 15 3 0.026
8 5 15 1 0.026
8 5 15 3 179.974
10 6 9 12 0.026
10 6 9 19 179.974
10 6 9 20 179.974
16 6 9 12 179.974
16 6 9 19 0.026
16 6 9 20 0.026
9 6 10 11 0.026
9 6 10 17 179.974
9 6 10 18 179.974
16 6 10 11 179.974
16 6 10 17 0.026
16 6 10 18 0.026
9 6 16 2 179.974
9 6 16 4 0.026
10 6 16 2 0.026
10 6 16 4 179.974
5 7 14 25 179.974
5 7 14 26 179.974
5 7 14 27 0.026
23 7 14 25 0.026
23 7 14 26 0.026
23 7 14 27 179.974
24 7 14 25 0.026
24 7 14 26 0.026
24 7 14 27 179.974
5 8 13 28 0.026
5 8 13 29 179.974
5 8 13 30 179.974
21 8 13 28 179.974
21 8 13 29 0.026
21 8 13 30 0.026
22 8 13 28 179.974
22 8 13 29 0.026
22 8 13 30 0.026
6 9 12 31 179.974
6 9 12 32 0.026
6 9 12 33 0.026
19 9 12 31 0.026
19 9 12 32 179.974
19 9 12 33 179.974
20 9 12 31 0.026
20 9 12 32 179.974
20 9 12 33 179.974
6 10 11 34 0.026
6 10 11 35 179.974
6 10 11 36 179.974
17 10 11 34 179.974
17 10 11 35 0.026
17 10 11 36 0.026
18 10 11 34 179.974
18 10 11 35 0.026
18 10 11 36 0.026
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