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1,1',1'',1'''-{disulfanediylbis[(thioxomethylene)nitrilo]}tetraethane |
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ID: BBC/257 CAS:97-77-8 Supplier:Aronis SMILES:C(=S)(SSC(=S)N(CC)CC)N(CC)CC FORMULA: C10H20N2S4
MASS: 296.5392
EXACT MASS: 296.0509327
INTERATOMIC DISTANCES
C 1 C 2 S 3 S 4 S 5 S 6
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C 1 0.0000
C 2 3.5253 0.0000
S 3 1.3272 2.3125 0.0000
S 4 2.3125 1.3272 1.3380 0.0000
S 5 1.3333 3.9965 2.3034 2.6693 0.0000
S 6 3.9986 1.3375 2.6714 2.3071 4.8062 0.0000
N 7 1.3272 4.6125 2.3000 3.5253 2.3034 4.8025
N 8 4.6125 1.3272 3.5253 2.3000 4.8013 2.3071
C 9 5.8005 2.3000 4.6125 3.5130 6.0983 2.6606
C 10 4.8013 2.3034 3.9965 2.6585 4.6125 3.5261
C 11 2.3000 5.8005 3.5130 4.6125 2.6585 6.0997
C 12 2.3071 4.8025 2.6606 3.9986 3.5261 4.6125
C 13 6.0997 3.5184 5.3258 3.9878 5.8009 4.6141
C 14 3.5130 6.9125 4.6000 5.8005 3.9857 7.0407
C 15 6.9125 3.5130 5.8005 4.6000 7.0399 3.9878
C 16 3.5184 6.0997 3.9878 5.3258 4.6105 5.8005
N 7 N 8 C 9 C 10 C 11 C 12
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N 7 0.0000
N 8 5.8005 0.0000
C 9 6.9125 1.3272 0.0000
C 10 6.0983 1.3333 2.3034 0.0000
C 11 1.3272 6.9125 8.0897 7.0399 0.0000
C 12 1.3375 6.0997 7.0407 6.6571 2.3071 0.0000
C 13 7.4075 2.3071 2.6625 1.3293 8.3069 7.9864
C 14 2.3000 8.0897 9.2125 8.3058 1.3272 2.6606
C 15 8.0897 2.3000 1.3272 2.6585 9.2125 8.3069
C 16 2.3071 7.4075 8.3069 7.9843 2.6625 1.3272
C 13 C 14 C 15 C 16
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C 13 0.0000
C 14 9.5895 0.0000
C 15 2.3071 10.3837 0.0000
C 16 9.3136 2.3071 9.5895 0.0000
ATOMIC CHARGES
C 1 0.1211798300
C 2 0.1211798300
S 3 -0.0270897213
S 4 -0.0270897213
S 5 -0.0270897213
S 6 -0.0270897213
N 7 -0.2969676398
N 8 -0.2969676398
C 9 0.0917818084
C 10 0.0917818084
C 11 0.0917818084
C 12 0.0917818084
C 13 0.0232018178
C 14 0.0232018178
C 15 0.0232018178
C 16 0.0232018178
BOND ANGLES
TORSION ANGLES
6 2 4 3 0.026
8 2 4 3 179.974
4 3 1 5 0.026
4 3 1 7 179.974
2 4 3 1 179.974
11 7 1 3 179.974
11 7 1 5 0.026
12 7 1 3 0.026
12 7 1 5 179.974
9 8 2 4 179.974
9 8 2 6 0.026
10 8 2 4 0.026
10 8 2 6 179.974
15 9 8 2 179.974
15 9 8 10 0.026
13 10 8 2 179.974
13 10 8 9 0.026
14 11 7 1 179.974
14 11 7 12 0.026
16 12 7 1 179.974
16 12 7 11 0.026
CHIRAL ATOMS
N 7 is chiral: counterclockwise
N 8 is chiral: counterclockwise
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