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Potassium isopentyl dithiocarbonate |
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ID: API-42842 CAS:928-70-1 Supplier:APIchem SMILES:[K+].[S-]C(=S)OCCC(C)C ChemMol.com FORMULA: C6H11KOS2
MASS: 202.3792
EXACT MASS: 201.9888387
INTERATOMIC DISTANCES
K 1 S 2 S 3 O 4 C 5 C 6
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K 1 0.0000
S 2 1.0000 0.0000
S 3 2.0000 1.7320 0.0000
O 4 2.6458 1.7321 1.7321 0.0000
C 5 5.1962 4.3590 3.6056 2.6458 0.0000
C 6 4.3589 3.4641 3.0000 1.7320 1.0001 0.0000
C 7 6.0828 5.1962 4.5826 3.4641 1.0000 1.7321
C 8 5.2915 4.5826 3.4642 3.0000 1.0000 1.7321
C 9 3.4641 2.6458 2.0000 1.0000 1.7321 1.0000
C 10 1.7320 1.0000 1.0000 1.0001 3.4642 2.6458
H 11 4.6695 3.8787 3.0074 2.2146 0.6201 0.8743
H 12 4.8282 3.8918 3.5890 2.1829 1.0813 0.6201
H 13 4.0507 3.1022 2.9562 1.4156 1.5968 0.6200
H 14 3.1022 2.4060 1.4333 1.0812 2.1829 1.5967
H 15 3.8917 3.1512 2.1944 1.5967 1.4156 1.0812
H 16 6.3723 5.5323 4.7391 3.8121 1.1766 2.1115
H 17 6.6486 5.7415 5.1928 4.0130 1.6199 2.2901
H 18 5.8449 4.9156 4.5068 3.1995 1.1766 1.5201
H 19 4.6842 4.0019 2.8442 2.4825 1.1766 1.5201
H 20 5.4429 4.8213 3.5192 3.3533 1.6200 2.2901
H 21 5.9015 5.1725 4.0842 3.5505 1.1766 2.1115
C 7 C 8 C 9 C 10 H 11 H 12
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C 7 0.0000
C 8 1.7320 0.0000
C 9 2.6458 2.0000 0.0000
C 10 4.3590 3.6056 1.7321 0.0000
H 11 1.6200 0.8743 1.2347 2.9436 0.0000
H 12 1.4156 2.0296 1.5968 3.1513 1.2869 0.0000
H 13 2.1829 2.3452 1.0813 2.4060 1.4767 0.7971
H 14 3.1512 2.1944 0.6199 1.4156 1.6021 2.2064
H 15 2.4060 1.4333 0.6199 2.1829 0.8135 1.6889
H 16 0.6200 1.5200 2.9083 4.6403 1.7346 1.9300
H 17 0.6200 2.2900 3.2380 4.9340 2.2400 1.8777
H 18 0.6200 2.1114 2.5121 4.1518 1.7346 1.0254
H 19 2.1114 0.6200 1.4956 3.0149 0.6950 1.9809
H 20 2.2901 0.6200 2.3716 3.8243 1.4158 2.6368
H 21 1.5200 0.6200 2.5559 4.2048 1.3471 2.2546
H 13 H 14 H 15 H 16 H 17 H 18
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H 13 0.0000
H 14 1.6888 0.0000
H 15 1.4515 0.7970 0.0000
H 16 2.6421 3.3355 2.5475 0.0000
H 17 2.6726 3.7599 3.0231 0.8768 0.0000
H 18 1.8217 3.0828 2.4199 1.2399 0.8768 0.0000
H 19 2.0775 1.5993 0.8860 2.0379 2.7144 2.3520
H 20 2.8867 2.4188 1.7578 1.9721 2.8059 2.7145
H 21 2.7299 2.8003 2.0229 1.1121 1.9721 2.0379
H 19 H 20 H 21
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H 19 0.0000
H 20 0.8768 0.0000
H 21 1.2400 0.8768 0.0000
ATOMIC CHARGES
K 1 0.0000000000
S 2 -1.0000000000
S 3 0.0000000000
O 4 0.0000000000
C 5 0.0000000000
C 6 0.0000000000
C 7 0.0000000000
C 8 0.0000000000
C 9 0.0000000000
C 10 0.0000000000
H 11 0.0000000000
H 12 0.0000000000
H 13 0.0000000000
H 14 0.0000000000
H 15 0.0000000000
H 16 0.0000000000
H 17 0.0000000000
H 18 0.0000000000
H 19 0.0000000000
H 20 0.0000000000
H 21 0.0000000000
BOND ANGLES
10 4 9 C2 O3 C3 120.001
4 9 14 O3 C3 HC 80.000
4 9 15 O3 C3 HC 160.002
9 4 10 C3 O3 C2 120.001
7 5 6 C3 C3 C3 120.001
5 6 9 C3 C3 C3 120.001
5 6 12 C3 C3 HC 79.996
5 6 13 C3 C3 HC 159.993
8 5 6 C3 C3 C3 119.998
5 6 9 C3 C3 C3 120.001
5 6 12 C3 C3 HC 79.996
5 6 13 C3 C3 HC 159.993
11 5 6 HC C3 C3 59.995
5 6 9 C3 C3 C3 120.001
5 6 12 C3 C3 HC 79.996
5 6 13 C3 C3 HC 159.993
6 5 7 C3 C3 C3 120.001
5 7 16 C3 C3 HC 90.001
5 7 17 C3 C3 HC 179.974
5 7 18 C3 C3 HC 89.999
8 5 7 C3 C3 C3 120.001
5 7 16 C3 C3 HC 90.001
5 7 17 C3 C3 HC 179.974
5 7 18 C3 C3 HC 89.999
11 5 7 HC C3 C3 179.974
5 7 16 C3 C3 HC 90.001
5 7 17 C3 C3 HC 179.974
5 7 18 C3 C3 HC 89.999
6 5 8 C3 C3 C3 119.998
5 8 19 C3 C3 HC 90.000
5 8 20 C3 C3 HC 179.974
5 8 21 C3 C3 HC 90.000
7 5 8 C3 C3 C3 120.001
5 8 19 C3 C3 HC 90.000
5 8 20 C3 C3 HC 179.974
5 8 21 C3 C3 HC 90.000
11 5 8 HC C3 C3 60.003
5 8 19 C3 C3 HC 90.000
5 8 20 C3 C3 HC 179.974
5 8 21 C3 C3 HC 90.000
6 5 11 C3 C3 HC 59.995
7 5 11 C3 C3 HC 179.974
8 5 11 C3 C3 HC 60.003
12 6 9 HC C3 C3 160.003
6 9 14 C3 C3 HC 160.002
6 9 15 C3 C3 HC 80.000
13 6 9 HC C3 C3 80.006
6 9 14 C3 C3 HC 160.002
6 9 15 C3 C3 HC 80.000
9 6 12 C3 C3 HC 160.003
13 6 12 HC C3 HC 79.997
9 6 13 C3 C3 HC 80.006
12 6 13 HC C3 HC 79.997
17 7 16 HC C3 HC 90.000
18 7 16 HC C3 HC 179.974
16 7 17 HC C3 HC 90.000
18 7 17 HC C3 HC 90.000
16 7 18 HC C3 HC 179.974
17 7 18 HC C3 HC 90.000
20 8 19 HC C3 HC 90.000
21 8 19 HC C3 HC 179.974
19 8 20 HC C3 HC 90.000
21 8 20 HC C3 HC 90.000
19 8 21 HC C3 HC 179.974
20 8 21 HC C3 HC 90.000
15 9 14 HC C3 HC 80.002
14 9 15 HC C3 HC 80.002
TORSION ANGLES
10 4 9 6 179.974
10 4 9 14 0.026
10 4 9 15 0.026
9 4 10 2 179.974
9 4 10 3 0.026
7 5 6 9 179.974
7 5 6 12 0.026
7 5 6 13 0.026
8 5 6 9 0.026
8 5 6 12 179.974
8 5 6 13 179.974
11 5 6 9 0.026
11 5 6 12 179.974
11 5 6 13 179.974
6 5 7 16 179.974
6 5 7 17 0.026
6 5 7 18 0.026
8 5 7 16 0.026
8 5 7 17 179.974
8 5 7 18 179.974
11 5 7 16 179.974
11 5 7 17 0.026
11 5 7 18 0.026
6 5 8 19 0.026
6 5 8 20 180.000
6 5 8 21 179.974
7 5 8 19 179.974
7 5 8 20 180.000
7 5 8 21 0.026
11 5 8 19 0.026
11 5 8 20 180.000
11 5 8 21 179.974
5 6 9 4 179.974
5 6 9 14 0.026
5 6 9 15 0.026
12 6 9 4 0.026
12 6 9 14 179.974
12 6 9 15 179.974
13 6 9 4 0.026
13 6 9 14 179.974
13 6 9 15 179.974
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