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S,S'-Dimethyl dithiocarbonate |
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ID: API-42656 CAS:868-84-8 Supplier:APIchem SMILES:S(C(=O)SC)C ChemMol.com FORMULA: C3H6OS2
MASS: 122.2091
EXACT MASS: 121.9860068
INTERATOMIC DISTANCES
S 1 S 2 O 3 C 4 C 5 C 6
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S 1 0.0000
S 2 1.7321 0.0000
O 3 1.7321 1.7320 0.0000
C 4 1.0001 1.0000 1.0000 0.0000
C 5 1.0000 2.6458 2.0000 1.7321 0.0000
C 6 2.6458 1.0000 2.0000 1.7320 3.4641 0.0000
H 7 1.1766 2.5121 1.4956 1.5201 0.6200 3.1995
H 8 1.6199 3.2380 2.3716 2.2901 0.6200 4.0130
H 9 1.1766 2.9083 2.5558 2.1115 0.6200 3.8121
H 10 2.9083 1.1766 2.5557 2.1114 3.8121 0.6200
H 11 3.2380 1.6199 2.3715 2.2900 4.0130 0.6200
H 12 2.5121 1.1766 1.4955 1.5200 3.1995 0.6200
H 7 H 8 H 9 H 10 H 11 H 12
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H 7 0.0000
H 8 0.8768 0.0000
H 9 1.2399 0.8768 0.0000
H 10 3.6267 4.3934 4.0841 0.0000
H 11 3.6980 4.5379 4.3934 0.8768 0.0000
H 12 2.8441 3.6980 3.6267 1.2399 0.8768 0.0000
ATOMIC CHARGES
S 1 -0.0800430461
S 2 -0.0800430461
O 3 -0.2727558674
C 4 0.2459104631
C 5 -0.0100272444
C 6 -0.0100272444
H 7 0.0344976642
H 8 0.0344976642
H 9 0.0344976642
H 10 0.0344976642
H 11 0.0344976642
H 12 0.0344976642
BOND ANGLES
5 1 4 C3 S3 C2 120.001
4 1 5 C2 S3 C3 120.001
1 5 7 S3 C3 HC 89.999
1 5 8 S3 C3 HC 179.974
1 5 9 S3 C3 HC 90.001
6 2 4 C3 S3 C2 119.999
4 2 6 C2 S3 C3 119.999
2 6 10 S3 C3 HC 90.001
2 6 11 S3 C3 HC 179.974
2 6 12 S3 C3 HC 89.999
8 5 7 HC C3 HC 90.000
9 5 7 HC C3 HC 179.974
7 5 8 HC C3 HC 90.000
9 5 8 HC C3 HC 90.000
7 5 9 HC C3 HC 179.974
8 5 9 HC C3 HC 90.000
11 6 10 HC C3 HC 90.000
12 6 10 HC C3 HC 179.974
10 6 11 HC C3 HC 90.000
12 6 11 HC C3 HC 90.000
10 6 12 HC C3 HC 179.974
11 6 12 HC C3 HC 90.000
TORSION ANGLES
5 1 4 2 179.974
5 1 4 3 0.026
4 1 5 7 0.026
4 1 5 8 0.026
4 1 5 9 179.974
6 2 4 1 179.974
6 2 4 3 0.026
4 2 6 10 179.974
4 2 6 11 0.026
4 2 6 12 0.026
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