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Potassium butylxanthate |
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ID: API-42672 CAS:871-58-9 Supplier:APIchem SMILES:[K+].[S-]C(=S)OCCCC ChemMol.com FORMULA: C5H9KOS2
MASS: 188.3527
EXACT MASS: 187.9731886
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 4.3589 3.4641 3.0000 1.7320 0.0000
C 6 5.1962 4.3590 3.6056 2.6458 1.0001 0.0000
C 7 3.4641 2.6458 2.0000 1.0000 1.0000 1.7321
C 8 6.0828 5.1962 4.5826 3.4641 1.7321 1.0000
C 9 1.7320 1.0000 1.0000 1.0001 2.6458 3.4642
H 10 4.8282 3.8918 3.5890 2.1829 0.6201 1.0813
H 11 4.0507 3.1022 2.9562 1.4156 0.6200 1.5968
H 12 4.8210 4.0507 3.1102 2.4059 1.0812 0.6200
H 13 5.6148 4.8282 3.8982 3.1512 1.5968 0.6199
H 14 3.1022 2.4060 1.4333 1.0812 1.5967 2.1829
H 15 3.8917 3.1512 2.1944 1.5967 1.0812 1.4156
H 16 6.3723 5.5323 4.7391 3.8121 2.1115 1.1766
H 17 6.6486 5.7415 5.1928 4.0130 2.2901 1.6199
H 18 5.8449 4.9156 4.5068 3.1995 1.5201 1.1766
C 7 C 8 C 9 H 10 H 11 H 12
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C 7 0.0000
C 8 2.6458 0.0000
C 9 1.7321 4.3590 0.0000
H 10 1.5968 1.4156 3.1513 0.0000
H 11 1.0813 2.1829 2.4060 0.7971 0.0000
H 12 1.4155 1.5968 3.1022 1.4515 1.6888 0.0000
H 13 2.1829 1.0812 3.8918 1.6888 2.2064 0.7971
H 14 0.6199 3.1512 1.4156 2.2064 1.6888 1.7320
H 15 0.6199 2.4060 2.1829 1.6889 1.4515 0.9350
H 16 2.9083 0.6200 4.6403 1.9300 2.6421 1.6344
H 17 3.2380 0.6200 4.9340 1.8777 2.6726 2.2128
H 18 2.5121 0.6200 4.1518 1.0254 1.8217 1.7880
H 13 H 14 H 15 H 16 H 17 H 18
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H 13 0.0000
H 14 2.5291 0.0000
H 15 1.7321 0.7970 0.0000
H 16 0.8924 3.3355 2.5475 0.0000
H 17 1.6309 3.7599 3.0231 0.8768 0.0000
H 18 1.5200 3.0828 2.4199 1.2399 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
H 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
BOND ANGLES
9 4 7 C2 O3 C3 120.001
4 7 14 O3 C3 HC 80.000
4 7 15 O3 C3 HC 160.002
7 4 9 C3 O3 C2 120.001
7 5 6 C3 C3 C3 120.001
5 6 8 C3 C3 C3 120.001
5 6 12 C3 C3 HC 79.990
5 6 13 C3 C3 HC 159.999
10 5 6 HC C3 C3 79.996
5 6 8 C3 C3 C3 120.001
5 6 12 C3 C3 HC 79.990
5 6 13 C3 C3 HC 159.999
11 5 6 HC C3 C3 159.993
5 6 8 C3 C3 C3 120.001
5 6 12 C3 C3 HC 79.990
5 6 13 C3 C3 HC 159.999
6 5 7 C3 C3 C3 120.001
5 7 14 C3 C3 HC 160.002
5 7 15 C3 C3 HC 80.000
10 5 7 HC C3 C3 160.003
5 7 14 C3 C3 HC 160.002
5 7 15 C3 C3 HC 80.000
11 5 7 HC C3 C3 80.006
5 7 14 C3 C3 HC 160.002
5 7 15 C3 C3 HC 80.000
6 5 10 C3 C3 HC 79.996
7 5 10 C3 C3 HC 160.003
11 5 10 HC C3 HC 79.997
6 5 11 C3 C3 HC 159.993
7 5 11 C3 C3 HC 80.006
10 5 11 HC C3 HC 79.997
12 6 8 HC C3 C3 160.009
6 8 16 C3 C3 HC 90.001
6 8 17 C3 C3 HC 179.974
6 8 18 C3 C3 HC 89.999
13 6 8 HC C3 C3 80.000
6 8 16 C3 C3 HC 90.001
6 8 17 C3 C3 HC 179.974
6 8 18 C3 C3 HC 89.999
8 6 12 C3 C3 HC 160.009
13 6 12 HC C3 HC 80.009
8 6 13 C3 C3 HC 80.000
12 6 13 HC C3 HC 80.009
15 7 14 HC C3 HC 80.002
14 7 15 HC C3 HC 80.002
17 8 16 HC C3 HC 90.000
18 8 16 HC C3 HC 179.974
16 8 17 HC C3 HC 90.000
18 8 17 HC C3 HC 90.000
16 8 18 HC C3 HC 179.974
17 8 18 HC C3 HC 90.000
TORSION ANGLES
9 4 7 5 179.974
9 4 7 14 0.026
9 4 7 15 0.026
7 4 9 2 179.974
7 4 9 3 0.026
7 5 6 8 179.974
7 5 6 12 0.026
7 5 6 13 0.026
10 5 6 8 0.026
10 5 6 12 179.974
10 5 6 13 179.974
11 5 6 8 0.026
11 5 6 12 179.974
11 5 6 13 179.974
6 5 7 4 179.974
6 5 7 14 0.026
6 5 7 15 0.026
10 5 7 4 0.026
10 5 7 14 179.974
10 5 7 15 179.974
11 5 7 4 0.026
11 5 7 14 179.974
11 5 7 15 179.974
5 6 8 16 179.974
5 6 8 17 0.026
5 6 8 18 0.026
12 6 8 16 0.026
12 6 8 17 179.974
12 6 8 18 179.974
13 6 8 16 0.026
13 6 8 17 179.974
13 6 8 18 179.974
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