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2-Amino-3-cyano-4-chlorothiophene-5-carboxaldehyde
2-Amino-3-cyano-4-chlorothiophene-5-carboxaldehyde ID: API-28773
CAS:104366-23-6
Supplier:APIchem

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SMILES:Clc1c(c(sc1C=O)N)C#N	ChemMol.com
FORMULA: C6H3ClN2OS
MASS: 186.6188
EXACT MASS: 185.9654614
INTERATOMIC DISTANCES

             Cl   1      S   2      O   3      N   4      N   5      C   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
   S   2    2.5877     0.0000 
   O   3    3.1718     2.0886     0.0000 
   N   4    3.5201     1.7819     3.8542     0.0000 
   N   5    2.8794     3.5740     5.3053     2.8793     0.0000 
   C   6    1.7820     1.6181     3.3318     1.7820     2.0000     0.0000 
   C   7    2.5876     1.0000     3.0608     0.9999     2.7113     1.0000 
   C   8    1.7820     1.0000     1.7320     2.5875     3.5740     1.6180 
   C   9    1.0000     1.6181     2.6767     2.5876     2.7113     1.0000 
   C  10    2.1756     1.7820     1.0000     3.5201     4.4819     2.5876 
   C  11    2.1756     2.5877     4.3155     2.1756     1.0000     1.0000 
   H  12    4.0025     1.9172     3.8749     0.6200     3.4910     2.3266 
   H  13    3.6991     2.3266     4.4144     0.6201     2.5228     1.9172 
   H  14    2.0050     2.3266     1.4158     4.0024     4.6097     2.8491 

              C   7      C   8      C   9      C  10      C  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.6180     0.0000 
   C   9    1.6180     1.0000     0.0000 
   C  10    2.5876     1.0000     1.7821     0.0000 
   C  11    1.7820     2.5876     1.7820     3.5202     0.0000 
   H  12    1.4158     2.8491     3.0317     3.6991     2.7929     0.0000 
   H  13    1.4158     3.0317     2.8491     4.0025     2.0050     1.0738 
   H  14    3.0317     1.4158     1.9172     0.6200     3.6991     4.2348 

              H  13      H  14
              ----------------------
   H  13    0.0000 
   H  14    4.4416     0.0000 



ATOMIC CHARGES
  Cl   1   -0.0808785725
   S   2   -0.0686378889
   O   3   -0.2951020860
   N   4   -0.3515466608
   N   5   -0.1907454226
   C   6    0.0985640022
   C   7    0.0825835335
   C   8    0.0726519544
   C   9    0.0774248307
   C  10    0.1582437364
   C  11    0.1030481035
   H  12    0.1428281969
   H  13    0.1428281969
   H  14    0.1087380763


BOND ANGLES
   7    2    8  Car   S2  Car    107.997
   7    4   12  Car  Npl   HC    120.010
   7    4   13  Car  Npl   HC    120.000
  12    4   13   HC  Npl   HC    119.990
   7    6    9  Car  Car  Car    107.998
   7    6   11  Car  Car   C1    126.000
   9    6   11  Car  Car   C1    126.001
   2    7    4   S2  Car  Npl    125.999
   2    7    6   S2  Car  Car    108.003
   4    7    6  Npl  Car  Car    125.998
   2    8    9   S2  Car  Car    108.003
   2    8   10   S2  Car   C2    126.000
   9    8   10  Car  Car   C2    125.997
   1    9    6   Cl  Car  Car    126.001
   1    9    8   Cl  Car  Car    126.000
   6    9    8  Car  Car  Car    107.998
   3   10    8   O2   C2  Car    119.998
   3   10   14   O2   C2   HC    120.006
   8   10   14  Car   C2   HC    119.996
   5   11    6   N1   C1  Car    179.974


TORSION ANGLES
   8    2    7    4    179.974
   8    2    7    6      0.026
   7    2    8    9      0.026
   7    2    8   10    179.974
  12    4    7    2      0.026
  12    4    7    6    179.974
  13    4    7    2    179.974
  13    4    7    6      0.026
   9    6    7    2      0.026
   9    6    7    4    179.974
  11    6    7    2    179.974
  11    6    7    4      0.026
   7    6    9    1    179.974
   7    6    9    8      0.026
  11    6    9    1      0.026
  11    6    9    8    179.974
   7    6   11    5    180.000
   9    6   11    5    180.000
   2    8    9    1    179.974
   2    8    9    6      0.026
  10    8    9    1      0.026
  10    8    9    6    179.974
   2    8   10    3      0.026
   2    8   10   14    179.974
   9    8   10    3    179.974
   9    8   10   14      0.026