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Products Information


ID: 1701407937
Supplier:Focus Synthesis LLC.

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SMILES:C12(c3c(CC2)ccc(c3)Br)SCCS1	
FORMULA: C11H11BrS2
MASS: 287.2390
EXACT MASS: 285.9485544
INTERATOMIC DISTANCES

              C   1      C   2      S   3      S   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.8197     0.0000 
   S   3    0.8234     1.0443     0.0000 
   S   4    0.8272     1.6440     1.3341     0.0000 
   C   5    1.3356     0.8210     1.8365     2.0254     0.0000 
   C   6    1.4990     0.8271     1.2191     2.3006     1.4267     0.0000 
   C   7    0.8304     1.3231     1.6519     0.9102     1.3244     2.1392 
   C   8    1.3336     1.3187     2.0874     1.7116     0.8132     2.1011 
   C   9    2.1128     1.4231     2.4583     2.8433     0.8250     1.6420 
   C  10    2.2289     1.4378     2.0495     3.0535     1.6557     0.8307 
   C  11    2.4694     1.6598     2.5520     3.2778     1.4378     1.4360 
  Br  12    2.9249     2.1855     2.5720     3.7299     2.4755     1.4294 
   C  13    1.3361     1.8365     0.8237     1.3373     2.5822     2.0105 
   C  14    1.3397     2.0945     1.3388     0.8256     2.6710     2.5347 

              C   7      C   8      C   9      C  10      C  11     Br  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.8168     0.0000 
   C   9    2.1391     1.5007     0.0000 
   C  10    2.7271     2.4567     1.4252     0.0000 
   C  11    2.7289     2.2256     0.8246     0.8293     0.0000 
  Br  12    3.5023     3.2746     2.1770     0.8198     1.4297     0.0000 
   C  13    2.0349     2.6663     3.2596     2.8377     3.3746     3.2760 
   C  14    1.7214     2.4960     3.4515     3.3555     3.7472     3.9108 

              C  13      C  14
              ----------------------
   C  13    0.0000 
   C  14    0.8323     0.0000 



ATOMIC CHARGES
   C   1    0.0966747824
   C   2   -0.0078015604
   S   3   -0.1266707663
   S   4   -0.1266707663
   C   5   -0.0245092152
   C   6    0.0037011505
   C   7    0.0289470099
   C   8    0.0281336396
   C   9   -0.0040194218
   C  10    0.0342853201
   C  11    0.0063546209
  Br  12   -0.0490086174
   C  13    0.0702919120
   C  14    0.0702919120


BOND ANGLES
   2    1    3  Car   C3   S3     78.922
   2    1    4  Car   C3   S3    173.226
   2    1    7  Car   C3   C3    106.613
   3    1    4   S3   C3   S3    107.852
   3    1    7   S3   C3   C3    174.465
   4    1    7   S3   C3   C3     66.613
   1    2    5   C3  Car  Car    108.988
   1    2    6   C3  Car  Car    131.087
   5    2    6  Car  Car  Car    119.925
   1    3   13   C3   S3   C3    108.424
   1    4   14   C3   S3   C3    108.297
   2    5    9  Car  Car  Car    119.673
   2    5    8  Car  Car   C3    107.602
   8    5    9   C3  Car  Car    132.726
   2    6   10  Car  Car  Car    120.294
   1    7    8   C3   C3   C3    108.113
   5    8    7  Car   C3   C3    108.685
   5    9   11  Car  Car  Car    121.301
   6   10   11  Car  Car  Car    119.781
   6   10   12  Car  Car   Br    120.001
  11   10   12  Car  Car   Br    120.218
   9   11   10  Car  Car  Car    119.027
   3   13   14   S3   C3   C3    107.896
   4   14   13   S3   C3   C3    107.531


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