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S-Phenyl thioacetate |
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ID: API-42908 CAS:934-87-2 Supplier:APIchem SMILES:S(c1ccccc1)C(=O)C ChemMol.com FORMULA: C8H8OS
MASS: 152.2135
EXACT MASS: 152.0295859
INTERATOMIC DISTANCES
S 1 O 2 C 3 C 4 C 5 C 6
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S 1 0.0000
O 2 1.7321 0.0000
C 3 1.0000 2.0000 0.0000
C 4 1.7320 3.0000 1.0000 0.0000
C 5 1.7320 1.7321 1.0000 1.7320 0.0000
C 6 2.6457 3.6056 1.7320 1.0000 2.0000 0.0000
C 7 2.6457 2.6458 1.7320 2.0000 1.0000 1.7320
C 8 3.0000 3.4641 2.0000 1.7320 1.7320 1.0000
C 9 1.0000 1.0001 1.7320 2.6457 2.0000 3.4641
C 10 1.7320 1.7321 2.6457 3.4641 3.0000 4.3589
H 11 1.8396 3.3533 1.4157 0.6200 2.2900 1.4158
H 12 1.8397 1.2347 1.4158 2.2901 0.6201 2.6200
H 13 3.1407 4.2100 2.2900 1.4158 2.6199 0.6200
H 14 3.1408 2.8292 2.2901 2.6200 1.4158 2.2901
H 15 3.6200 4.0131 2.6200 2.2901 2.2901 1.4158
H 16 2.1114 1.5201 2.9083 3.8121 3.0634 4.6402
H 17 2.2901 2.2901 3.2380 4.0130 3.6200 4.9340
H 18 1.5200 2.1115 2.5121 3.1995 3.0634 4.1517
C 7 C 8 C 9 C 10 H 11 H 12
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C 7 0.0000
C 8 1.0000 0.0000
C 9 3.0000 3.6055 0.0000
C 10 4.0000 4.5826 1.0000 0.0000
H 11 2.6199 2.2900 2.8291 3.5191 0.0000
H 12 1.4158 2.2901 1.7733 2.7431 2.8059 0.0000
H 13 2.2900 1.4157 4.0130 4.8707 1.6200 3.2400
H 14 0.6201 1.4158 3.3533 4.3433 3.2400 1.6200
H 15 1.4158 0.6200 4.2100 5.1927 2.8059 2.8059
H 16 4.0478 4.7390 1.1766 0.6200 3.9474 2.6913
H 17 4.6200 5.1927 1.6200 0.6200 4.0130 3.3533
H 18 4.0478 4.5067 1.1766 0.6200 3.1551 2.9283
H 13 H 14 H 15 H 16 H 17 H 18
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H 13 0.0000
H 14 2.8059 0.0000
H 15 1.6199 1.6200 0.0000
H 16 5.1886 4.3108 5.3313 0.0000
H 17 5.4270 4.9592 5.8050 0.8768 0.0000
H 18 4.6146 4.4626 5.1259 1.2400 0.8768 0.0000
ATOMIC CHARGES
S 1 -0.0523867235
O 2 -0.2851737742
C 3 0.0153840328
C 4 -0.0478988709
C 5 -0.0478988709
C 6 -0.0607081812
C 7 -0.0607081812
C 8 -0.0616924346
C 9 0.1909204834
C 10 0.0047114331
H 11 0.0628628897
H 12 0.0628628897
H 13 0.0617912866
H 14 0.0617912866
H 15 0.0617589573
H 16 0.0314612590
H 17 0.0314612590
H 18 0.0314612590
BOND ANGLES
9 1 3 C2 S3 Car 120.001
1 3 4 S3 Car Car 120.001
1 3 5 S3 Car Car 120.001
3 1 9 Car S3 C2 120.001
1 9 10 S3 C2 C3 120.001
5 3 4 Car Car Car 119.999
3 4 6 Car Car Car 120.001
3 4 11 Car Car HC 119.998
4 3 5 Car Car Car 119.999
3 5 7 Car Car Car 120.001
3 5 12 Car Car HC 120.002
11 4 6 HC Car Car 120.002
4 6 8 Car Car Car 120.001
4 6 13 Car Car HC 120.002
6 4 11 Car Car HC 120.002
12 5 7 HC Car Car 119.997
5 7 8 Car Car Car 120.001
5 7 14 Car Car HC 119.997
7 5 12 Car Car HC 119.997
13 6 8 HC Car Car 119.998
6 8 15 Car Car HC 120.001
8 6 13 Car Car HC 119.998
14 7 8 HC Car Car 120.002
7 8 15 Car Car HC 120.001
8 7 14 Car Car HC 120.002
17 10 16 HC C3 HC 90.000
18 10 16 HC C3 HC 179.974
16 10 17 HC C3 HC 90.000
18 10 17 HC C3 HC 90.000
16 10 18 HC C3 HC 179.974
17 10 18 HC C3 HC 90.000
TORSION ANGLES
9 1 3 4 179.974
9 1 3 5 0.026
3 1 9 2 0.026
3 1 9 10 179.974
1 3 4 6 179.974
1 3 4 11 0.026
5 3 4 6 0.026
5 3 4 11 179.974
1 3 5 7 179.974
1 3 5 12 0.026
4 3 5 7 0.026
4 3 5 12 179.974
3 4 6 8 0.026
3 4 6 13 179.974
11 4 6 8 179.974
11 4 6 13 0.026
3 5 7 8 0.026
3 5 7 14 179.974
12 5 7 8 179.974
12 5 7 14 0.026
4 6 8 7 0.026
4 6 8 15 179.974
13 6 8 7 179.974
13 6 8 15 0.026
5 7 8 6 0.026
5 7 8 15 179.974
14 7 8 6 179.974
14 7 8 15 0.026
1 9 10 16 179.974
1 9 10 17 180.000
1 9 10 18 0.026
2 9 10 16 0.026
2 9 10 17 180.000
2 9 10 18 179.974
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