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3-PHENYLPROPYL ISOTHIOCYANATE
3-PHENYLPROPYL ISOTHIOCYANATE
ID: BP-11162
CAS:2627-27-2
Supplier:BroadPharm

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SMILES:C(=S)=NCCCc1ccccc1	
FORMULA: C10H11NS
MASS: 177.2660
EXACT MASS: 177.0612204
INTERATOMIC DISTANCES

              C   1      S   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   S   2    1.2198     0.0000 
   N   3    1.2183     2.4381     0.0000 
   C   4    5.2010     6.2717     4.2170     0.0000 
   C   5    1.9899     3.0677     1.2244     3.2173     0.0000 
   C   6    4.0839     5.1009     3.2168     1.2260     2.0983     0.0000 
   C   7    6.1954     7.1878     5.3040     1.2131     4.2107     2.1125 
   C   8    5.5092     6.6735     4.3791     1.2084     3.6396     2.1062 
   C   9    3.1235     4.2552     2.0983     2.1187     1.2065     1.2244 
   C  10    7.2889     8.3268     6.3213     2.1043     5.2995     3.2259 
   C  11    6.7233     7.8949     5.5760     2.1062     4.8656     3.2278 
   C  12    7.5237     8.6449     6.4427     2.4360     5.5773     3.6620 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.0990     0.0000 
   C   9    3.2279     2.4332     0.0000 
   C  10    1.2182     2.4274     4.2230     0.0000 
   C  11    2.4277     1.2260     3.6592     2.0961     0.0000 
   C  12    2.1057     2.1173     4.4007     1.2064     1.2190     0.0000 




ATOMIC CHARGES
   C   1    0.0365055146
   S   2    0.0202843029
   N   3   -0.2221027882
   C   4   -0.0221221334
   C   5    0.1363887329
   C   6    0.0284355460
   C   7   -0.0042657660
   C   8   -0.0042657660
   C   9    0.0318074361
   C  10   -0.0003225275
   C  11   -0.0003225275
   C  12   -0.0000200236


BOND ANGLES
   2    1    3   S2   C1   N2    179.729
   1    3    5   C1   N2   C3    109.106
   6    4    7   C3  Car  Car    120.012
   6    4    8   C3  Car  Car    119.810
   7    4    8  Car  Car  Car    120.179
   3    5    9   N2   C3   C3    119.345
   4    6    9  Car   C3   C3    119.687
   4    7   10  Car  Car  Car    119.876
   4    8   11  Car  Car  Car    119.810
   5    9    6   C3   C3   C3    119.345
   7   10   12  Car  Car  Car    120.563
   8   11   12  Car  Car  Car    119.986
  10   12   11  Car  Car  Car    119.586


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