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Products Information


ID: 1701407938
Supplier:Focus Synthesis LLC.

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SMILES:C12(c3c(CC2)ccc(c3)Br)SCCCS1	
FORMULA: C12H13BrS2
MASS: 301.2656
EXACT MASS: 299.9642044
INTERATOMIC DISTANCES

              C   1      C   2      S   3      S   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.8169     0.0000 
   S   3    0.8339     1.6489     0.0000 
   S   4    0.8263     0.9035     1.4285     0.0000 
   C   5    1.3252     0.8167     2.0283     1.7066     0.0000 
   C   6    1.4963     0.8275     2.3001     1.0417     1.4280     0.0000 
   C   7    0.8300     1.3375     0.9056     1.6549     1.3401     2.1519 
   C   8    1.3250     1.3185     1.7169     2.0181     0.8143     2.1036 
   C   9    2.1036     1.4208     2.8453     2.3036     0.8233     1.6500 
   C  10    2.2151     1.4250     3.0453     1.8677     1.6424     0.8275 
   C  11    2.4523     1.6466     3.2696     2.3691     1.4250     1.4352 
  Br  12    2.9170     2.1785     3.7251     2.4058     2.4699     1.4250 
   C  13    1.6682     2.2505     1.4318     1.4392     2.9575     2.4557 
   C  14    1.4423     1.7393     1.6492     0.8367     2.5340     1.7299 
   C  15    1.4426     2.2153     0.8209     1.6582     2.7524     2.6817 

              C   7      C   8      C   9      C  10      C  11     Br  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.8300     0.0000 
   C   9    2.1519     1.4963     0.0000 
   C  10    2.7301     2.4450     1.4208     0.0000 
   C  11    2.7326     2.2132     0.8192     0.8250     0.0000 
  Br  12    3.5108     3.2704     2.1802     0.8275     1.4352     0.0000 
   C  13    2.2500     2.9572     3.6682     3.2810     3.8067     3.7096 
   C  14    2.2209     2.7530     3.1369     2.5364     3.1418     2.9036 
   C  15    1.7263     2.5295     3.5451     3.4927     3.8601     4.0637 

              C  13      C  14      C  15
              ---------------------------------
   C  13    0.0000 
   C  14    0.8230     0.0000 
   C  15    0.8349     1.4336     0.0000 



ATOMIC CHARGES
   C   1    0.0966213272
   C   2   -0.0078022533
   S   3   -0.1275645234
   S   4   -0.1275645234
   C   5   -0.0245092179
   C   6    0.0037011477
   C   7    0.0289462932
   C   8    0.0281336366
   C   9   -0.0040194218
   C  10    0.0342853201
   C  11    0.0063546209
  Br  12   -0.0490086174
   C  13    0.0233554261
   C  14    0.0595353927
   C  15    0.0595353927


BOND ANGLES
   2    1    3  Car   C3   S3    174.562
   2    1    4  Car   C3   S3     66.705
   2    1    7  Car   C3   C3    108.610
   3    1    4   S3   C3   S3    118.733
   3    1    7   S3   C3   C3     65.952
   4    1    7   S3   C3   C3    175.315
   1    2    5   C3  Car  Car    108.433
   1    2    6   C3  Car  Car    131.001
   5    2    6  Car  Car  Car    120.566
   1    3   15   C3   S3   C3    121.335
   1    4   14   C3   S3   C3    120.290
   2    5    9  Car  Car  Car    120.069
   2    5    8  Car  Car   C3    107.879
   8    5    9   C3  Car  Car    132.053
   2    6   10  Car  Car  Car    118.868
   1    7    8   C3   C3   C3    105.915
   5    8    7  Car   C3   C3    109.164
   5    9   11  Car  Car  Car    120.365
   6   10   11  Car  Car  Car    120.566
   6   10   12  Car  Car   Br    118.868
  11   10   12  Car  Car   Br    120.566
   9   11   10  Car  Car  Car    119.566
  14   13   15   C3   C3   C3    119.689
   4   14   13   S3   C3   C3    120.259
   3   15   13   S3   C3   C3    119.694


TORSION ANGLES
   5    2    1    3      0.026
   5    2    1    4    179.974
   5    2    1    7      0.026
   6    2    1    3    179.974
   6    2    1    4      0.026
   6    2    1    7    179.974
  15    3    1    2    179.974
  15    3    1    4      0.026
  15    3    1    7    179.974
  14    4    1    2    179.974
  14    4    1    3      0.026
  14    4    1    7    179.974
   9    5    2    1    179.974
   9    5    2    6      0.026
   8    5    2    1      0.026
   8    5    2    6    179.974
  10    6    2    1    179.974
  10    6    2    5      0.026
   8    7    1    2      0.026
   8    7    1    3    179.974
   8    7    1    4      0.026
   5    8    7    1      0.026
  11    9    5    2      0.026
  11    9    5    8    179.974
  11   10    6    2      0.026
  12   10    6    2    179.974
   9   11   10    6      0.026
   9   11   10   12    179.974
  15   13   14    4      0.026
  13   14    4    1      0.026
  13   15    3    1      0.026
   7    8    5    2      0.026
   7    8    5    9    179.974
  14   13   15    3      0.026
  10   11    9    5      0.026