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S-Propyl thioacetate |
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ID: API-45520 CAS:2307-10-0 Supplier:APIchem SMILES:S(CCC)C(=O)C ChemMol.com FORMULA: C5H10OS
MASS: 118.1973
EXACT MASS: 118.0452359
INTERATOMIC DISTANCES
S 1 O 2 C 3 C 4 C 5 C 6
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S 1 0.0000
O 2 1.7320 0.0000
C 3 1.7321 3.0000 0.0000
C 4 1.0001 2.0000 1.0000 0.0000
C 5 2.6458 3.6055 1.0000 1.7320 0.0000
C 6 1.0000 1.0000 2.6458 1.7321 3.4641 0.0000
C 7 1.7320 1.7320 3.4641 2.6458 4.3589 1.0000
H 8 2.1829 3.5889 0.6200 1.5967 1.0813 3.1512
H 9 1.4157 2.9562 0.6200 1.0813 1.5967 2.4060
H 10 1.0812 1.4333 1.5967 0.6199 2.1828 1.4156
H 11 1.5968 2.1944 1.0812 0.6199 1.4155 2.1829
H 12 2.5121 3.1879 1.1766 1.5200 0.6200 3.1995
H 13 3.2380 4.0602 1.6200 2.2901 0.6201 4.0131
H 14 2.9083 4.0750 1.1766 2.1114 0.6200 3.8121
H 15 1.5200 2.1114 3.1995 2.5121 4.1517 1.1766
H 16 2.2900 2.2900 4.0130 3.2380 4.9339 1.6199
H 17 2.1114 1.5200 3.8121 2.9083 4.6402 1.1766
C 7 H 8 H 9 H 10 H 11 H 12
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C 7 0.0000
H 8 3.8917 0.0000
H 9 3.1022 0.7970 0.0000
H 10 2.4060 2.2063 1.6888 0.0000
H 11 3.1512 1.6888 1.4515 0.7970 0.0000
H 12 4.1517 1.5201 1.7880 1.8216 1.0254 0.0000
H 13 4.9340 1.6310 2.2128 2.6726 1.8778 0.8769
H 14 4.6402 0.8924 1.6343 2.6419 1.9300 1.2399
H 15 0.6200 3.5531 2.7563 2.4199 3.0828 4.0301
H 16 0.6200 4.4026 3.6063 3.0231 3.7599 4.7519
H 17 0.6200 4.2935 3.5240 2.5475 3.3355 4.3589
H 13 H 14 H 15 H 16 H 17
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H 13 0.0000
H 14 0.8768 0.0000
H 15 4.7520 4.3589 0.0000
H 16 5.5188 5.1842 0.8768 0.0000
H 17 5.1843 4.9832 1.2399 0.8768 0.0000
ATOMIC CHARGES
S 1 -0.0884302492
O 2 -0.2855250028
C 3 -0.0464417536
C 4 0.0006728989
C 5 -0.0645238747
C 6 0.1863142731
C 7 0.0043752500
H 8 0.0270573501
H 9 0.0270573501
H 10 0.0380426545
H 11 0.0380426545
H 12 0.0230018568
H 13 0.0230018568
H 14 0.0230018568
H 15 0.0314509595
H 16 0.0314509595
H 17 0.0314509595
BOND ANGLES
6 1 4 C2 S3 C3 120.001
1 4 10 S3 C3 HC 79.997
1 4 11 S3 C3 HC 159.999
4 1 6 C3 S3 C2 120.001
1 6 7 S3 C2 C3 119.999
5 3 4 C3 C3 C3 119.999
3 4 10 C3 C3 HC 160.002
3 4 11 C3 C3 HC 80.000
8 3 4 HC C3 C3 159.996
3 4 10 C3 C3 HC 160.002
3 4 11 C3 C3 HC 80.000
9 3 4 HC C3 C3 80.006
3 4 10 C3 C3 HC 160.002
3 4 11 C3 C3 HC 80.000
4 3 5 C3 C3 C3 119.999
3 5 12 C3 C3 HC 89.999
3 5 13 C3 C3 HC 179.974
3 5 14 C3 C3 HC 90.001
8 3 5 HC C3 C3 80.006
3 5 12 C3 C3 HC 89.999
3 5 13 C3 C3 HC 179.974
3 5 14 C3 C3 HC 90.001
9 3 5 HC C3 C3 159.996
3 5 12 C3 C3 HC 89.999
3 5 13 C3 C3 HC 179.974
3 5 14 C3 C3 HC 90.001
4 3 8 C3 C3 HC 159.996
5 3 8 C3 C3 HC 80.006
9 3 8 HC C3 HC 79.990
4 3 9 C3 C3 HC 80.006
5 3 9 C3 C3 HC 159.996
8 3 9 HC C3 HC 79.990
11 4 10 HC C3 HC 80.002
10 4 11 HC C3 HC 80.002
13 5 12 HC C3 HC 90.005
14 5 12 HC C3 HC 179.974
12 5 13 HC C3 HC 90.005
14 5 13 HC C3 HC 89.995
12 5 14 HC C3 HC 179.974
13 5 14 HC C3 HC 89.995
16 7 15 HC C3 HC 90.000
17 7 15 HC C3 HC 179.974
15 7 16 HC C3 HC 90.000
17 7 16 HC C3 HC 90.000
15 7 17 HC C3 HC 179.974
16 7 17 HC C3 HC 90.000
TORSION ANGLES
6 1 4 3 179.974
6 1 4 10 0.026
6 1 4 11 0.026
4 1 6 2 0.026
4 1 6 7 179.974
5 3 4 1 179.974
5 3 4 10 0.026
5 3 4 11 0.026
8 3 4 1 0.026
8 3 4 10 179.974
8 3 4 11 179.974
9 3 4 1 0.026
9 3 4 10 179.974
9 3 4 11 179.974
4 3 5 12 0.026
4 3 5 13 179.974
4 3 5 14 179.974
8 3 5 12 179.974
8 3 5 13 0.026
8 3 5 14 0.026
9 3 5 12 179.974
9 3 5 13 0.026
9 3 5 14 0.026
1 6 7 15 0.026
1 6 7 16 0.026
1 6 7 17 179.974
2 6 7 15 179.974
2 6 7 16 179.974
2 6 7 17 0.026
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