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Sodium thioctate |
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ID: API-45536 CAS:2319-84-8 Supplier:APIchem SMILES:S1SCCC1CCCCC(=O)[O-].[Na+] ChemMol.com FORMULA: C8H13NaO2S2
MASS: 228.3074
EXACT MASS: 228.0254659
INTERATOMIC DISTANCES
S 1 S 2 Na 3 O 4 O 5 C 6
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S 1 0.0000
S 2 1.0000 0.0000
Na 3 6.3452 7.3449 0.0000
O 4 5.3931 6.3929 1.0000 0.0000
O 5 5.0881 6.0499 2.0000 1.7321 0.0000
C 6 1.0000 1.6180 6.0828 5.1962 4.5826 0.0000
C 7 1.7820 2.5876 5.1962 4.3589 3.6056 1.0000
C 8 1.6181 1.6180 6.9764 6.1232 5.3565 1.0000
C 9 2.0886 3.0608 4.3589 3.4641 3.0000 1.7320
C 10 3.0884 4.0554 3.4641 2.6457 2.0000 2.6458
C 11 1.6181 1.0000 7.6905 6.7872 6.1915 1.6180
C 12 3.7046 4.7031 2.6457 1.7320 1.7320 3.4641
C 13 4.6797 5.6742 1.7321 1.0000 1.0000 4.3589
H 14 0.9750 1.9418 5.4353 4.5071 4.1156 0.8500
H 15 2.3986 3.2016 4.8211 4.0507 3.1103 1.5968
H 16 2.0509 2.6729 5.6148 4.8281 3.8982 1.0813
H 17 2.0015 2.1990 6.6805 5.8760 4.9650 1.1202
H 18 2.1990 2.0014 7.4823 6.6561 5.7914 1.6116
H 19 1.5291 2.5234 4.8281 3.8917 3.5889 1.4156
H 20 2.2947 3.2945 4.0507 3.1022 2.9561 2.1829
H 21 3.6737 4.6240 3.1022 2.4060 1.4332 3.1512
H 22 3.0312 3.9388 3.8917 3.1512 2.1943 2.4060
H 23 2.1990 1.6116 8.0685 7.1948 6.4755 2.0014
H 24 2.0014 1.1202 8.2345 7.3140 6.7815 2.1989
H 25 3.2124 4.2116 3.1512 2.1828 2.3451 3.1021
H 26 4.0011 4.9985 2.4059 1.4155 2.0295 3.8918
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 1.7821 0.0000
C 9 1.0000 2.6767 0.0000
C 10 1.7321 3.5129 1.0001 0.0000
C 11 2.5876 1.0000 3.3318 4.2637 0.0000
C 12 2.6458 4.3965 1.7321 1.0000 5.0580 0.0000
C 13 3.4641 5.2445 2.6457 1.7320 5.9717 0.9999
H 14 0.9750 1.8443 1.1194 2.1170 2.2990 2.7899
H 15 0.6200 2.2510 1.0812 1.4157 3.1347 2.4060
H 16 0.6200 1.4934 1.5967 2.1829 2.4337 3.1512
H 17 1.5351 0.6200 2.5190 3.2323 1.6117 4.1757
H 18 2.2973 0.6200 3.2403 4.0224 1.1202 4.9398
H 19 1.0812 2.4139 0.6200 1.5968 2.9195 2.1829
H 20 1.5967 3.1692 0.6200 1.0813 3.7158 1.4156
H 21 2.1829 3.9512 1.5968 0.6200 4.7634 1.0812
H 22 1.4156 3.1646 1.0813 0.6200 4.0032 1.5967
H 23 2.8881 1.1202 3.7317 4.6110 0.6200 5.4631
H 24 3.1853 1.6116 3.8801 4.8339 0.6199 5.5925
H 25 2.4059 4.0756 1.4156 1.0812 4.6503 0.6200
H 26 3.1512 4.8569 2.1829 1.5967 5.4471 0.6200
C 13 H 14 H 15 H 16 H 17 H 18
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C 13 0.0000
H 14 3.7432 0.0000
H 15 3.1022 1.5401 0.0000
H 16 3.8917 1.4587 0.7970 0.0000
H 17 4.9535 1.9265 1.8683 1.0715 0.0000
H 18 5.7516 2.4600 2.6874 1.8936 0.8298 0.0000
H 19 3.1512 0.6208 1.4516 1.6889 2.4010 3.0180
H 20 2.4059 1.4178 1.6889 2.2064 3.0802 3.7583
H 21 1.4156 2.6987 1.7321 2.5291 3.6003 4.4165
H 22 2.1828 2.0683 0.9351 1.7321 2.8033 3.6205
H 23 6.3388 2.7733 3.3712 2.6077 1.6170 0.8704
H 24 6.5258 2.8072 3.7446 3.0528 2.2129 1.6169
H 25 1.5967 2.3527 2.3121 2.9753 3.9338 4.6508
H 26 1.0812 3.1498 2.9754 3.6918 4.6861 5.4229
H 19 H 20 H 21 H 22 H 23 H 24
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H 19 0.0000
H 20 0.7970 0.0000
H 21 2.2064 1.6889 0.0000
H 22 1.6889 1.4516 0.7970 0.0000
H 23 3.3846 4.1714 5.0661 4.2825 0.0000
H 24 3.4253 4.2209 5.3501 4.6000 0.8297 0.0000
H 25 1.7320 0.9350 1.4515 1.6888 5.0985 5.1548
H 26 2.5291 1.7321 1.6889 2.2064 5.8908 5.9512
H 25 H 26
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H 25 0.0000
H 26 0.7971 0.0000
ATOMIC CHARGES
S 1 0.0000000000
S 2 0.0000000000
Na 3 0.0000000000
O 4 -0.5000000000
O 5 -0.5000000000
C 6 0.0000000000
C 7 0.0000000000
C 8 0.0000000000
C 9 0.0000000000
C 10 0.0000000000
C 11 0.0000000000
C 12 0.0000000000
C 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
H 22 0.0000000000
H 23 0.0000000000
H 24 0.0000000000
H 25 0.0000000000
H 26 0.0000000000
BOND ANGLES
6 1 2 C3 S3 S3 107.997
1 2 11 S3 S3 C3 108.003
2 1 6 S3 S3 C3 107.997
1 6 7 S3 C3 C3 126.000
1 6 8 S3 C3 C3 108.003
1 6 14 S3 C3 HC 63.001
8 6 7 C3 C3 C3 125.997
6 7 9 C3 C3 C3 119.998
6 7 15 C3 C3 HC 159.996
6 7 16 C3 C3 HC 80.002
14 6 7 HC C3 C3 62.999
6 7 9 C3 C3 C3 119.998
6 7 15 C3 C3 HC 159.996
6 7 16 C3 C3 HC 80.002
7 6 8 C3 C3 C3 125.997
6 8 11 C3 C3 C3 107.998
6 8 17 C3 C3 HC 84.000
6 8 18 C3 C3 HC 168.001
14 6 8 HC C3 C3 171.004
6 8 11 C3 C3 C3 107.998
6 8 17 C3 C3 HC 84.000
6 8 18 C3 C3 HC 168.001
7 6 14 C3 C3 HC 62.999
8 6 14 C3 C3 HC 171.004
15 7 9 HC C3 C3 80.006
7 9 10 C3 C3 C3 120.004
7 9 19 C3 C3 HC 80.006
7 9 20 C3 C3 HC 159.999
16 7 9 HC C3 C3 159.999
7 9 10 C3 C3 C3 120.004
7 9 19 C3 C3 HC 80.006
7 9 20 C3 C3 HC 159.999
9 7 15 C3 C3 HC 80.006
16 7 15 HC C3 HC 79.993
9 7 16 C3 C3 HC 159.999
15 7 16 HC C3 HC 79.993
17 8 11 HC C3 C3 168.001
8 11 23 C3 C3 HC 84.001
8 11 24 C3 C3 HC 167.999
18 8 11 HC C3 C3 84.001
8 11 23 C3 C3 HC 84.001
8 11 24 C3 C3 HC 167.999
11 8 17 C3 C3 HC 168.001
18 8 17 HC C3 HC 84.001
11 8 18 C3 C3 HC 84.001
17 8 18 HC C3 HC 84.001
19 9 10 HC C3 C3 159.990
9 10 12 C3 C3 C3 120.004
9 10 21 C3 C3 HC 159.990
9 10 22 C3 C3 HC 79.997
20 9 10 HC C3 C3 79.997
9 10 12 C3 C3 C3 120.004
9 10 21 C3 C3 HC 159.990
9 10 22 C3 C3 HC 79.997
10 9 19 C3 C3 HC 159.990
20 9 19 HC C3 HC 79.993
10 9 20 C3 C3 HC 79.997
19 9 20 HC C3 HC 79.993
21 10 12 HC C3 C3 80.006
10 12 13 C3 C3 Cac 120.000
10 12 25 C3 C3 HC 79.997
10 12 26 C3 C3 HC 159.999
22 10 12 HC C3 C3 159.999
10 12 13 C3 C3 Cac 120.000
10 12 25 C3 C3 HC 79.997
10 12 26 C3 C3 HC 159.999
12 10 21 C3 C3 HC 80.006
22 10 21 HC C3 HC 79.993
12 10 22 C3 C3 HC 159.999
21 10 22 HC C3 HC 79.993
24 11 23 HC C3 HC 83.999
23 11 24 HC C3 HC 83.999
25 12 13 HC C3 Cac 160.003
26 12 13 HC C3 Cac 80.001
13 12 25 Cac C3 HC 160.003
26 12 25 HC C3 HC 80.003
13 12 26 Cac C3 HC 80.001
25 12 26 HC C3 HC 80.003
TORSION ANGLES
6 1 2 11 0.026
2 1 6 7 179.974
2 1 6 8 0.026
2 1 6 14 179.974
1 2 11 8 0.026
1 2 11 23 179.974
1 2 11 24 179.974
1 6 7 9 0.026
1 6 7 15 179.974
1 6 7 16 179.974
8 6 7 9 179.974
8 6 7 15 0.026
8 6 7 16 0.026
14 6 7 9 0.026
14 6 7 15 179.974
14 6 7 16 179.974
1 6 8 11 0.026
1 6 8 17 179.974
1 6 8 18 179.974
7 6 8 11 179.974
7 6 8 17 0.026
7 6 8 18 0.026
14 6 8 11 0.026
14 6 8 17 179.974
14 6 8 18 179.974
6 7 9 10 179.974
6 7 9 19 0.026
6 7 9 20 0.026
15 7 9 10 0.026
15 7 9 19 179.974
15 7 9 20 179.974
16 7 9 10 0.026
16 7 9 19 179.974
16 7 9 20 179.974
6 8 11 2 0.026
6 8 11 23 179.974
6 8 11 24 179.974
17 8 11 2 179.974
17 8 11 23 0.026
17 8 11 24 0.026
18 8 11 2 179.974
18 8 11 23 0.026
18 8 11 24 0.026
7 9 10 12 179.974
7 9 10 21 0.026
7 9 10 22 0.026
19 9 10 12 0.026
19 9 10 21 179.974
19 9 10 22 179.974
20 9 10 12 0.026
20 9 10 21 179.974
20 9 10 22 179.974
9 10 12 13 179.974
9 10 12 25 0.026
9 10 12 26 0.026
21 10 12 13 0.026
21 10 12 25 179.974
21 10 12 26 179.974
22 10 12 13 0.026
22 10 12 25 179.974
22 10 12 26 179.974
10 12 13 4 179.974
10 12 13 5 0.026
25 12 13 4 0.026
25 12 13 5 179.974
26 12 13 4 0.026
26 12 13 5 179.974
CHIRAL ATOMS
C 6 is chiral: counterclockwise
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