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Products Information


ID: 1701407850
Supplier:Focus Synthesis LLC.

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SMILES:c1c(Br)cccc1CSCCCCO	
FORMULA: C11H15BrOS
MASS: 275.2052
EXACT MASS: 274.0026981
INTERATOMIC DISTANCES

              C   1      C   2     Br   3      S   4      C   5      O   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.8140     0.0000 
  Br   3    1.4167     0.8233     0.0000 
   S   4    2.0913     2.7181     3.4750     0.0000 
   C   5    0.8212     1.4167     2.1688     1.3076     0.0000 
   O   6    5.1943     5.9345     6.6084     3.3058     4.5326     0.0000 
   C   7    1.6500     1.4316     2.1833     2.2667     1.4275     5.5435 
   C   8    1.4250     2.1688     2.8417     0.8279     0.8233     3.7731 
   C   9    1.4280     0.8292     1.4275     2.7983     1.6487     6.1025 
   C  10    1.4285     1.6466     2.4699     1.4423     0.8250     4.7309 
   C  11    2.5875     3.3169     4.0042     0.8220     1.9189     2.6176 
   C  12    4.6068     5.3066     6.0221     2.6130     3.8907     0.8279 
   C  13    3.3257     4.0042     4.7351     1.3029     2.5875     2.0271 
   C  14    3.8911     4.6276     5.3067     2.0233     3.2266     1.3070 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.1779     0.0000 
   C   9    0.8305     2.4720     0.0000 
   C  10    0.8254     1.4238     1.4333     0.0000 
   C  11    3.0618     1.1625     3.5244     2.2373     0.0000 
   C  12    4.8004     3.1852     5.4035     4.0019     2.0280     0.0000 
   C  13    3.5166     1.9207     4.0964     2.7067     0.8233     1.3101 
   C  14    4.2835     2.4679     4.8096     3.4624     1.3106     0.8254 

              C  13      C  14
              ----------------------
   C  13    0.0000 
   C  14    0.8250     0.0000 



ATOMIC CHARGES
   C   1    0.0032855250
   C   2    0.0342798252
  Br   3   -0.0490087029
   S   4   -0.1354433489
   C   5   -0.0108377785
   O   6   -0.2204256076
   C   7    0.0002097140
   C   8    0.0837458257
   C   9    0.0066762671
   C  10   -0.0033797424
   C  11    0.0579763004
   C  12    0.1821321066
   C  13    0.0143437017
   C  14    0.0364459145


BOND ANGLES
   2    1    5  Car  Car  Car    120.080
   1    2    3  Car  Car   Br    119.826
   1    2    9  Car  Car  Car    120.679
   3    2    9   Br  Car  Car    119.495
   8    4   11   C3   S3   C3     89.592
   1    5    8  Car  Car   C3    120.116
   1    5   10  Car  Car  Car    120.391
   8    5   10   C3  Car  Car    119.492
   9    7   10  Car  Car  Car    119.897
   4    8    5   S3   C3  Car    104.726
   2    9    7  Car  Car  Car    119.208
   5   10    7  Car  Car  Car    119.744
   4   11   13   S3   C3   C3    104.729
   6   12   14   O3   C3   C3    104.474
  11   13   14   C3   C3   C3    105.339
  12   14   13   C3   C3   C3    105.087


TORSION ANGLES
   3    2    1    5    179.974
   9    2    1    5      0.026
  11    4    8    5    179.974
   8    5    1    2    179.974
  10    5    1    2      0.026
   9    7   10    5      0.026
   4    8    5    1    179.974
   4    8    5   10      0.026
   7    9    2    1      0.026
   7    9    2    3    179.974
   7   10    5    1      0.026
   7   10    5    8    179.974
  13   11    4    8    179.974
   6   12   14   13    179.974
  14   13   11    4    179.974
  12   14   13   11    179.974
   2    9    7   10      0.026