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3-CYANOPHENYL ISOTHIOCYANATE
3-CYANOPHENYL ISOTHIOCYANATE
ID: BP-11157
CAS:3125-78-8
Supplier:BroadPharm

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SMILES:C(=Nc1cc(C#N)ccc1)=S	
FORMULA: C8H4N2S
MASS: 160.1958
EXACT MASS: 160.0095191
INTERATOMIC DISTANCES

              C   1      N   2      C   3      N   4      S   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   N   2    7.2490     0.0000 
   C   3    5.9338     1.3909     0.0000 
   N   4    1.3877     6.0625     4.8169     0.0000 
   S   5    1.3807     8.4885     7.1380     2.7684     0.0000 
   C   6    4.6576     2.7827     1.3919     3.6703     5.8026     0.0000 
   C   7    2.2760     4.9985     3.6634     1.3984     3.4928     2.3872 
   C   8    3.5773     3.6759     2.4043     2.4126     4.8525     1.3764 
   C   9    3.9121     4.9994     3.6631     3.6567     4.5845     2.3938 
   C  10    4.7862     3.6754     2.4012     4.1501     5.6878     1.3830 
   C  11    2.5292     5.5445     4.1536     2.3858     3.3016     2.7618 

              C   7      C   8      C   9      C  10      C  11
              -------------------------------------------------------
   C   7    0.0000 
   C   8    1.3777     0.0000 
   C   9    2.3847     2.7565     0.0000 
   C  10    2.7517     2.3847     1.3777     0.0000 
   C  11    1.3707     2.3842     1.3844     2.3893     0.0000 



ATOMIC CHARGES
   C   1    0.0414794399
   N   2   -0.1908300405
   C   3    0.1004632019
   N   4   -0.1960810472
   S   5    0.0206658359
   C   6    0.0699689575
   C   7    0.0916434613
   C   8    0.0301430116
   C   9    0.0022576750
   C  10    0.0103757154
   C  11    0.0199137891


BOND ANGLES
   4    1    5   N2   C1   S2    179.820
   2    3    6   N1   C1  Car    179.621
   1    4    7   C1   N2  Car    109.550
   3    6    8   C1  Car  Car    120.573
   3    6   10   C1  Car  Car    119.842
   8    6   10  Car  Car  Car    119.584
   4    7    8   N2  Car  Car    120.692
   4    7   11   N2  Car  Car    118.976
   8    7   11  Car  Car  Car    120.332
   6    8    7  Car  Car  Car    120.173
  10    9   11  Car  Car  Car    119.774
   6   10    9  Car  Car  Car    120.242
   7   11    9  Car  Car  Car    119.894


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