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3-BENZYLOXYPHENYL ISOTHIOCYANATE
3-BENZYLOXYPHENYL ISOTHIOCYANATE
ID: BP-11168
CAS:206559-36-6
Supplier:BroadPharm

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SMILES:C(=Nc1cc(OCc2ccccc2)ccc1)=S	
FORMULA: C14H11NOS
MASS: 241.3082
EXACT MASS: 241.0561350
INTERATOMIC DISTANCES

              C   1      N   2      S   3      C   4      C   5      O   6
              ------------------------------------------------------------------
   C   1    0.0000 
   N   2    0.9790     0.0000 
   S   3    0.9847     1.9637     0.0000 
   C   4    2.5246     1.7017     3.4354     0.0000 
   C   5    1.6101     0.9939     2.4773     0.9729     0.0000 
   O   6    4.2054     3.4156     5.0662     1.7140     2.6003     0.0000 
   C   7    3.3041     2.6077     4.1213     0.9907     1.6975     0.9886 
   C   8    5.0076     4.2923     5.8044     2.6086     3.4019     0.9790 
   C   9    5.8886     5.1131     6.7216     3.4115     4.2789     1.6975 
   C  10    2.7962     2.6147     3.2760     1.9694     1.7070     2.6004 
   C  11    1.8061     1.7084     2.3528     1.6981     0.9824     2.9511 
   C  12    3.4053     2.9545     4.0503     1.7045     1.9606     1.7029 
   C  13    6.0686     5.2005     6.9709     3.5444     4.4937     1.9561 
   C  14    6.6956     5.9730     7.4807     4.2791     5.0905     2.5838 
   C  15    7.5734     6.8052     8.3896     5.1035     5.9633     3.3895 
   C  16    7.0246     6.1380     7.9377     4.5047     5.4619     2.9379 
   C  17    7.7216     6.8787     8.5979     5.2005     6.1264     3.5325 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7043     0.0000 
   C   9    2.6003     0.9779     0.0000 
   C  10    1.6981     2.9461     3.9240     0.0000 
   C  11    1.9625     3.5449     4.5012     0.9907     0.0000 
   C  12    0.9775     1.9679     2.9457     0.9783     1.7009     0.0000 
   C  13    2.9447     1.6949     0.9850     4.4947     4.9072     3.5374 
   C  14    3.3930     1.6886     0.9699     4.4868     5.1881     3.5325 
   C  15    4.2743     2.5878     1.6920     5.4562     6.1264     4.4937 
   C  16    3.9265     2.5893     1.6976     5.4607     5.8890     4.4954 
   C  17    4.4985     2.9394     1.9615     5.8855     6.4370     4.9072 

              C  13      C  14      C  15      C  16      C  17
              -------------------------------------------------------
   C  13    0.0000 
   C  14    1.6962     0.0000 
   C  15    1.9606     0.9832     0.0000 
   C  16    0.9818     1.9566     1.6924     0.0000 
   C  17    1.7009     1.7029     0.9824     0.9763     0.0000 



ATOMIC CHARGES
   C   1    0.0414804081
   N   2   -0.1959989233
   S   3    0.0206658397
   C   4    0.0567605135
   C   5    0.0939930709
   O   6   -0.4705906609
   C   7    0.1405810263
   C   8    0.2319854323
   C   9    0.0211608543
   C  10    0.0046817070
   C  11    0.0200765827
   C  12    0.0370155001
   C  13   -0.0006896248
   C  14   -0.0006896248
   C  15   -0.0002074836
   C  16   -0.0002074836
   C  17   -0.0000171340


BOND ANGLES
   2    1    3   N2   C1   S2    179.912
   1    2    5   C1   N2  Car    109.390
   5    4    7  Car  Car  Car    119.649
   2    5    4   N2  Car  Car    119.805
   4    5   11  Car  Car  Car    120.559
   2    5   11   N2  Car  Car    119.637
   7    6    8  Car   O3   C3    120.044
   4    7    6  Car  Car   O3    119.985
   6    7   12   O3  Car  Car    120.024
   4    7   12  Car  Car  Car    119.991
   6    8    9   O3   C3  Car    120.333
   8    9   13   C3  Car  Car    119.416
   8    9   14   C3  Car  Car    120.208
  13    9   14  Car  Car  Car    120.376
  11   10   12  Car  Car  Car    119.503
   5   11   10  Car  Car  Car    119.793
   7   12   10  Car  Car  Car    120.506
   9   13   16  Car  Car  Car    119.334
   9   14   15  Car  Car  Car    120.065
  14   15   17  Car  Car  Car    120.076
  13   16   17  Car  Car  Car    120.604
  15   17   16  Car  Car  Car    119.545


TORSION ANGLES
   5    2    1    3      0.026
   7    4    5    2    179.974
   7    4    5   11      0.026
   4    5    2    1    179.974
  11    5    2    1      0.026
   8    6    7    4    179.974
   8    6    7   12      0.026
   6    7    4    5    179.974
  12    7    4    5      0.026
   9    8    6    7    179.974
  13    9    8    6      0.026
  14    9    8    6    179.974
  12   10   11    5      0.026
  10   11    5    4      0.026
  10   11    5    2    179.974
   7   12   10   11      0.026
  16   13    9    8    179.974
  16   13    9   14      0.026
  15   14    9    8    179.974
  15   14    9   13      0.026
  17   15   14    9      0.026
  17   16   13    9      0.026
  16   17   15   14      0.026
  10   12    7    6    179.974
  10   12    7    4      0.026
  15   17   16   13      0.026