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5-(4-methoxybenzylidene)-2-thioxo-1,3-thiazolidin-4-one |
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ID: BBC/372 CAS:5462-97-5; 81154-16-7; 81154-17-8 Supplier:Aronis SMILES:c1c(ccc(c1)/C=C1\C(=O)NC(=S)S1)OC FORMULA: C11H9NO2S2
MASS: 251.3247
EXACT MASS: 251.0074705
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 C 5 C 6
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C 1 0.0000
C 2 0.8274 0.0000
C 3 1.4309 0.8254 0.0000
C 4 1.6520 1.4312 0.8271 0.0000
C 5 1.4273 1.6525 1.4340 0.8305 0.0000
C 6 0.8229 1.4305 1.6530 1.4327 0.8242 0.0000
O 7 1.4312 0.8250 1.4296 2.1853 2.4775 2.1836
C 8 1.6516 1.4290 2.1834 2.8602 2.9755 2.4745
C 9 2.1808 2.4775 2.1880 1.4339 0.8250 1.4283
C 10 2.8562 2.9772 2.4801 1.6530 1.4289 2.1820
C 11 3.0601 2.9508 2.2761 1.5196 1.7283 2.5523
N 12 3.8838 3.7616 3.0544 2.3324 2.5303 3.3501
C 13 4.1757 4.2058 3.5880 2.7938 2.7532 3.5215
S 14 3.6291 3.7990 3.3037 2.4769 2.2118 2.9017
O 15 2.7117 2.4032 1.6315 1.0598 1.6494 2.4146
S 16 4.9905 5.0305 4.4037 3.6160 3.5646 4.3160
O 7 C 8 C 9 C 10 C 11 N 12
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O 7 0.0000
C 8 0.8251 0.0000
C 9 3.3025 3.7811 0.0000
C 10 3.7839 4.3669 0.8250 0.0000
C 11 3.6901 4.3798 1.4753 0.8289 0.0000
N 12 4.4805 5.1898 2.1402 1.3402 0.8250 0.0000
C 13 4.9790 5.6252 2.1399 1.3397 1.3350 0.8251
S 14 4.6091 5.1769 1.4745 0.8274 1.3348 1.3348
O 15 3.0587 3.8092 1.8002 1.4727 0.8249 1.4692
S 16 5.8012 6.4501 2.9089 2.1393 2.1348 1.4703
C 13 S 14 O 15 S 16
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C 13 0.0000
S 14 0.8250 0.0000
O 15 2.1345 2.1351 0.0000
S 16 0.8250 1.4701 2.9036 0.0000
ATOMIC CHARGES
C 1 0.0369004096
C 2 0.1387338898
C 3 0.0369004096
C 4 0.0031300871
C 5 0.0008425387
C 6 0.0031300871
O 7 -0.4714269525
C 8 0.2524665708
C 9 0.0111517082
C 10 0.0864722990
C 11 0.2759976949
N 12 -0.1612194672
C 13 0.1388840240
S 14 -0.0588595950
O 15 -0.2674240128
S 16 -0.0256796914
BOND ANGLES
6 5 9 Car Car C2 120.014
5 9 10 Car C2 C2 119.999
7 2 3 O3 Car Car 120.041
2 3 4 Car Car Car 120.012
9 5 6 C2 Car Car 120.014
5 6 1 Car Car Car 120.123
15 11 12 O2 C2 Nam 125.868
11 12 13 C2 Nam C2 108.002
16 13 14 S2 C2 S3 126.003
13 14 10 C2 S3 C2 108.348
3 2 7 Car Car O3 120.041
2 7 8 Car O3 C3 120.002
12 11 15 Nam C2 O2 125.868
14 13 16 S3 C2 S2 126.003
TORSION ANGLES
4 5 9 10 0.026
6 5 9 10 179.974
3 4 5 9 179.974
3 4 5 6 0.026
5 9 10 11 0.026
5 9 10 14 179.974
9 10 11 12 179.974
9 10 11 15 0.026
14 10 11 12 0.026
14 10 11 15 179.974
1 2 3 4 0.026
7 2 3 4 179.974
9 5 6 1 179.974
4 5 6 1 0.026
5 6 1 2 0.026
6 1 2 3 0.026
6 1 2 7 179.974
10 11 12 13 0.026
15 11 12 13 179.974
11 12 13 14 0.026
11 12 13 16 179.974
12 13 14 10 0.026
16 13 14 10 179.974
13 14 10 9 179.974
13 14 10 11 0.026
3 2 7 8 179.974
1 2 7 8 0.026
2 3 4 5 0.026
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