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3,5-Dichlorophenylthioethanol |
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ID: API-29023 CAS:101079-86-1 Supplier:APIchem SMILES:c1(cc(cc(c1)Cl)Cl)SCCO ChemMol.com FORMULA: C8H8Cl2OS
MASS: 223.1195
EXACT MASS: 221.9672912
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 C 5 C 6
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C 1 0.0000
C 2 1.2864 0.0000
C 3 1.2843 1.2875 0.0000
C 4 0.7391 1.4879 0.7458 0.0000
C 5 0.7426 0.7458 1.4879 1.2875 0.0000
C 6 1.4875 0.7468 0.7432 1.2915 1.2935 0.0000
S 7 0.7458 1.9673 1.9660 1.2843 1.2864 2.2333
Cl 8 1.9673 1.9693 0.7468 1.2935 2.2347 1.2875
Cl 9 1.9646 0.7396 1.9612 2.2275 1.2894 1.2833
O 10 2.5707 3.3986 3.8550 3.2309 2.6700 3.9294
C 11 1.2864 2.2250 2.5707 1.9610 1.4792 2.6790
C 12 1.9673 2.9708 3.2378 2.5707 2.2250 3.4076
S 7 Cl 8 Cl 9 O 10 C 11 C 12
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S 7 0.0000
Cl 8 2.5778 0.0000
Cl 9 2.5757 2.5708 0.0000
O 10 1.9610 4.5181 3.7125 0.0000
C 11 0.7426 3.2400 2.6770 1.2843 0.0000
C 12 1.2864 3.8642 3.4060 0.7391 0.7458 0.0000
ATOMIC CHARGES
C 1 0.0269750943
C 2 0.0589982565
C 3 0.0589982565
C 4 0.0175954914
C 5 0.0175954914
C 6 0.0228159773
S 7 -0.1108520343
Cl 8 -0.0822006520
Cl 9 -0.0822006520
O 10 -0.2194317176
C 11 0.0976619831
C 12 0.1940445053
BOND ANGLES
3 6 2 Car Car Car 119.556
6 2 5 Car Car Car 120.143
2 6 3 Car Car Car 119.556
6 3 4 Car Car Car 120.301
TORSION ANGLES
6 2 5 1 0.026
9 2 5 1 179.974
8 3 4 1 179.974
6 3 4 1 0.026
3 4 1 5 0.026
3 4 1 7 179.974
2 5 1 4 0.026
2 5 1 7 179.974
3 6 2 5 0.026
3 6 2 9 179.974
11 7 1 4 179.974
11 7 1 5 0.026
12 11 7 1 179.974
10 12 11 7 179.974
2 6 3 4 0.026
2 6 3 8 179.974
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