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Ethyl dithioacetate |
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ID: API-42669 CAS:870-73-5 Supplier:APIchem SMILES:S(CC)C(=S)C ChemMol.com FORMULA: C4H8S2
MASS: 120.2363
EXACT MASS: 120.0067423
INTERATOMIC DISTANCES
S 1 S 2 C 3 C 4 C 5 C 6
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S 1 0.0000
S 2 1.7320 0.0000
C 3 1.0001 2.0000 0.0000
C 4 1.7321 3.0000 1.0000 0.0000
C 5 1.0000 1.0000 1.7321 2.6458 0.0000
C 6 1.7320 1.7320 2.6458 3.4641 1.0000 0.0000
H 7 1.0812 1.4333 0.6199 1.5967 1.4156 2.4060
H 8 1.5968 2.1944 0.6199 1.0812 2.1829 3.1512
H 9 2.1115 3.0634 1.1766 0.6200 2.9083 3.8121
H 10 2.2901 3.6200 1.6199 0.6200 3.2380 4.0130
H 11 1.5201 3.0634 1.1766 0.6200 2.5121 3.1995
H 12 1.5200 2.1114 2.5121 3.1995 1.1766 0.6200
H 13 2.2900 2.2900 3.2380 4.0130 1.6199 0.6200
H 14 2.1114 1.5200 2.9083 3.8121 1.1766 0.6200
H 7 H 8 H 9 H 10 H 11 H 12
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H 7 0.0000
H 8 0.7970 0.0000
H 9 1.6343 0.8924 0.0000
H 10 2.2127 1.6309 0.8768 0.0000
H 11 1.7879 1.5200 1.2399 0.8768 0.0000
H 12 2.4199 3.0828 3.6267 3.6980 2.8441 0.0000
H 13 3.0231 3.7599 4.3934 4.5379 3.6980 0.8768
H 14 2.5475 3.3355 4.0841 4.3934 3.6267 1.2399
H 13 H 14
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H 13 0.0000
H 14 0.8768 0.0000
ATOMIC CHARGES
S 1 -0.1224690197
S 2 -0.0496640302
C 3 -0.0043300381
C 4 -0.0558481159
C 5 0.0261632041
C 6 -0.0269038557
H 7 0.0377049310
H 8 0.0377049310
H 9 0.0237668905
H 10 0.0237668905
H 11 0.0237668905
H 12 0.0287804406
H 13 0.0287804406
H 14 0.0287804406
BOND ANGLES
5 1 3 C2 S3 C3 120.001
1 3 4 S3 C3 C3 120.001
1 3 7 S3 C3 HC 79.997
1 3 8 S3 C3 HC 159.999
3 1 5 C3 S3 C2 120.001
1 5 6 S3 C2 C3 119.999
7 3 4 HC C3 C3 160.002
3 4 9 C3 C3 HC 90.001
3 4 10 C3 C3 HC 179.974
3 4 11 C3 C3 HC 89.999
8 3 4 HC C3 C3 80.000
3 4 9 C3 C3 HC 90.001
3 4 10 C3 C3 HC 179.974
3 4 11 C3 C3 HC 89.999
4 3 7 C3 C3 HC 160.002
8 3 7 HC C3 HC 80.002
4 3 8 C3 C3 HC 80.000
7 3 8 HC C3 HC 80.002
10 4 9 HC C3 HC 90.000
11 4 9 HC C3 HC 179.974
9 4 10 HC C3 HC 90.000
11 4 10 HC C3 HC 90.000
9 4 11 HC C3 HC 179.974
10 4 11 HC C3 HC 90.000
13 6 12 HC C3 HC 90.000
14 6 12 HC C3 HC 179.974
12 6 13 HC C3 HC 90.000
14 6 13 HC C3 HC 90.000
12 6 14 HC C3 HC 179.974
13 6 14 HC C3 HC 90.000
TORSION ANGLES
5 1 3 4 179.974
5 1 3 7 0.026
5 1 3 8 0.026
3 1 5 2 0.026
3 1 5 6 179.974
1 3 4 9 179.974
1 3 4 10 0.026
1 3 4 11 0.026
7 3 4 9 0.026
7 3 4 10 179.974
7 3 4 11 179.974
8 3 4 9 0.026
8 3 4 10 179.974
8 3 4 11 179.974
1 5 6 12 0.026
1 5 6 13 0.026
1 5 6 14 179.974
2 5 6 12 179.974
2 5 6 13 179.974
2 5 6 14 0.026
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