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Triallate
Triallate ID: API-45507
CAS:2303-17-5
Supplier:APIchem

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SMILES:ClC(=C(Cl)Cl)CSC(=O)N(C(C)C)C(C)C	ChemMol.com
FORMULA: C10H16Cl3NOS
MASS: 304.6641
EXACT MASS: 303.0018182
INTERATOMIC DISTANCES

             Cl   1     Cl   2     Cl   3      S   4      O   5      N   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
  Cl   2    2.0000     0.0000 
  Cl   3    2.6457     1.7320     0.0000 
   S   4    2.0000     3.4641     3.0000     0.0000 
   O   5    3.6056     4.5826     3.4641     1.7320     0.0000 
   N   6    3.6056     5.1962     4.5826     1.7321     1.7321     0.0000 
   C   7    4.5826     6.0828     5.2915     2.6458     2.0000     1.0000 
   C   8    3.4642     5.2915     5.0001     2.0000     2.6458     1.0000 
   C   9    4.3590     6.2450     6.0000     3.0000     3.4641     1.7320 
   C  10    2.6458     4.5826     4.5826     1.7320     3.0000     1.7321 
   C  11    5.2915     6.9282     6.2450     3.4641     3.0000     1.7320 
   C  12    5.0001     6.2450     5.1962     3.0000     1.7321     1.7320 
   C  13    3.0000     4.3589     3.6055     1.0000     1.0000     1.0001 
   C  14    1.7321     2.6458     2.0000     1.0000     2.0000     2.6458 
   C  15    1.0000     1.7320     1.7320     1.7321     3.0000     3.4642 
   C  16    1.7320     1.0000     1.0000     2.6458     3.6055     4.3590 
   H  17    4.4187     6.0634     5.4429     2.6009     2.3716     0.8743 
   H  18    2.9436     4.7100     4.3800     1.3800     2.2146     0.8743 
   H  19    4.6403     6.4446     6.0320     3.0634     3.1995     1.5200 
   H  20    4.9340     6.8428     6.6200     3.6200     4.0130     2.2900 
   H  21    4.1518     6.1022     6.0320     3.0634     3.8121     2.1114 
   H  22    3.0874     5.0675     5.1724     2.3520     3.5505     2.1114 
   H  23    2.2146     4.2029     4.4187     1.8397     3.3533     2.2901 
   H  24    2.2884     4.1339     4.0019     1.1121     2.4825     1.5201 
   H  25    5.7167     7.2581     6.4446     3.8121     3.0634     2.1114 
   H  26    5.7745     7.4715     6.8428     4.0130     3.6200     2.2900 
   H  27    4.9081     6.6399     6.1022     3.1995     3.0634     1.5200 
   H  28    4.4739     5.6451     4.5762     2.4825     1.1121     1.5200 
   H  29    5.3371     6.4222     5.2331     3.3533     1.8397     2.2901 
   H  30    5.5457     6.8485     5.8162     3.5505     2.3521     2.1114 
   H  31    2.0295     2.4059     1.4332     1.5968     2.1944     3.1513 
   H  32    2.3451     3.1512     2.1944     1.0812     1.4332     2.4060 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7320     0.0000 
   C   9    2.0000     1.0000     0.0000 
   C  10    2.6458     1.0001     1.7321     0.0000 
   C  11    1.0000     2.0000     1.7320     3.0000     0.0000 
   C  12    1.0000     2.6457     3.0000     3.4641     1.7320     0.0000 
   C  13    1.7321     1.7321     2.6458     2.0000     2.6458     2.0000 
   C  14    3.4641     3.0000     4.0000     2.6457     4.3589     3.6055 
   C  15    4.3590     3.6056     4.5826     3.0000     5.1962     4.5826 
   C  16    5.1962     4.5826     5.5678     4.0000     6.0828     5.2915 
   H  17    0.6200     1.2346     1.3800     2.2146     0.8743     1.6200 
   H  18    1.8397     0.6201     1.6200     0.8743     2.3716     2.6009 
   H  19    1.4956     1.1766     0.6200     2.1115     1.1121     2.4825 
   H  20    2.3716     1.6199     0.6200     2.2901     1.8397     3.3533 
   H  21    2.5558     1.1766     0.6200     1.5201     2.3520     3.5505 
   H  22    2.9083     1.1766     1.5201     0.6200     3.0634     3.8121 
   H  23    3.2380     1.6200     2.2901     0.6200     3.6200     4.0130 
   H  24    2.5121     1.1767     2.1115     0.6200     3.0634     3.1995 
   H  25    1.1766     2.5557     2.3520     3.5505     0.6200     1.5200 
   H  26    1.6199     2.3715     1.8396     3.3533     0.6200     2.2900 
   H  27    1.1766     1.4955     1.1121     2.4825     0.6200     2.1114 
   H  28    1.1766     2.5121     3.0634     3.1995     2.1114     0.6200 
   H  29    1.6200     3.2380     3.6200     4.0131     2.2901     0.6200 
   H  30    1.1766     2.9083     3.0634     3.8121     1.5200     0.6200 
   H  31    3.8918     3.5889     4.5875     3.2657     4.8282     3.8982 
   H  32    3.1022     2.9561     3.9399     2.8113     4.0507     3.1102 

              C  13      C  14      C  15      C  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.7320     0.0000 
   C  15    2.6458     1.0001     0.0000 
   C  16    3.4641     1.7321     1.0000     0.0000 
   H  17    1.8397     3.5191     4.3319     5.2331     0.0000 
   H  18    1.2347     2.3800     3.0074     3.9755     1.5144     0.0000 
   H  19    2.5121     4.0478     4.7391     5.6973     0.8983     1.7346 
   H  20    3.2380     4.6200     5.1928     6.1810     1.7732     2.2400 
   H  21    2.9083     4.0477     4.5068     5.5055     1.9418     1.7346 
   H  22    2.5558     3.2566     3.5505     4.5475     2.3868     1.3470 
   H  23    2.3716     2.6008     2.7431     3.7289     2.8292     1.4158 
   H  24    1.4956     2.0403     2.4825     3.4769     2.2093     0.6950 
   H  25    2.9083     4.6402     5.5323     6.3723     1.3470     2.8560 
   H  26    3.2380     4.9339     5.7415     6.6486     1.4157     2.8315 
   H  27    2.5121     4.1517     4.9156     5.8449     0.6949     1.9650 
   H  28    1.4956     3.0148     4.0019     4.6842     1.7346     2.3258 
   H  29    2.3716     3.8242     4.8213     5.4429     2.2400     3.1408 
   H  30    2.5559     4.2047     5.1725     5.9015     1.7346     2.9814 
   H  31    2.1829     0.6200     1.0812     1.4155     4.0149     2.9702 
   H  32    1.4155     0.6199     1.5968     2.1829     3.2553     2.3529 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    0.8768     0.0000 
   H  21    1.2399     0.8768     0.0000 
   H  22    2.0379     1.9721     1.1121     0.0000 
   H  23    2.7145     2.8059     1.9721     0.8768     0.0000 
   H  24    2.3521     2.7145     2.0379     1.2399     0.8768     0.0000 
   H  25    1.7320     2.4324     2.9720     3.6571     4.1684     3.5505 
   H  26    1.2732     1.7320     2.4323     3.3110     3.9665     3.5064 
   H  27    0.4921     1.2732     1.7320     2.4825     3.0986     2.6328 
   H  28    2.6328     3.5064     3.5505     3.6267     3.6980     2.8442 
   H  29    3.0986     3.9665     4.1684     4.3934     4.5380     3.6981 
   H  30    2.4825     3.3110     3.6571     4.0841     4.3935     3.6268 
   H  31    4.6008     5.2069     4.6575     3.8765     3.2087     2.6590 
   H  32    3.8924     4.5534     4.0822     3.4310     2.8966     2.1917 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    0.8768     0.0000 
   H  27    1.2399     0.8768     0.0000 
   H  28    2.0379     2.7144     2.3520     0.0000 
   H  29    1.9721     2.8059     2.7145     0.8768     0.0000 
   H  30    1.1121     1.9721     2.0379     1.2400     0.8768     0.0000 
   H  31    5.0577     5.4201     4.6702     3.2849     4.0289     4.5134 
   H  32    4.2642     4.6496     3.9245     2.5013     3.2725     3.7228 

              H  31      H  32
              ----------------------
   H  31    0.0000 
   H  32    0.7971     0.0000 



ATOMIC CHARGES
  Cl   1   -0.0849480879
  Cl   2   -0.0692625618
  Cl   3   -0.0692625618
   S   4   -0.0618476363
   O   5   -0.2627450285
   N   6   -0.2874987275
   C   7    0.0214025734
   C   8    0.0214025734
   C   9   -0.0466391998
   C  10   -0.0466391998
   C  11   -0.0466391998
   C  12   -0.0466391998
   C  13    0.2752459968
   C  14    0.0404457164
   C  15    0.0582870245
   C  16    0.1215404357
   H  17    0.0495227783
   H  18    0.0495227783
   H  19    0.0247437376
   H  20    0.0247437376
   H  21    0.0247437376
   H  22    0.0247437376
   H  23    0.0247437376
   H  24    0.0247437376
   H  25    0.0247437376
   H  26    0.0247437376
   H  27    0.0247437376
   H  28    0.0247437376
   H  29    0.0247437376
   H  30    0.0247437376
   H  31    0.0439133375
   H  32    0.0439133375


BOND ANGLES
  13    4   14   C2   S3   C3    119.999
   7    6    8   C3  Nam   C3    120.001
   7    6   13   C3  Nam   C2    120.001
   8    6   13   C3  Nam   C2    119.998
   6    7   11  Nam   C3   C3    119.999
   6    7   12  Nam   C3   C3    120.001
   6    7   17  Nam   C3   HC     59.999
  11    7   12   C3   C3   C3    120.001
  11    7   17   C3   C3   HC     59.999
  12    7   17   C3   C3   HC    179.974
   6    8    9  Nam   C3   C3    120.001
   6    8   10  Nam   C3   C3    119.998
   6    8   18  Nam   C3   HC     60.003
   9    8   10   C3   C3   C3    120.001
   9    8   18   C3   C3   HC    179.974
  10    8   18   C3   C3   HC     59.995
   8    9   19   C3   C3   HC     90.001
   8    9   20   C3   C3   HC    179.974
   8    9   21   C3   C3   HC     89.999
  19    9   20   HC   C3   HC     90.000
  19    9   21   HC   C3   HC    179.974
  20    9   21   HC   C3   HC     90.000
   8   10   22   C3   C3   HC     89.996
   8   10   23   C3   C3   HC    179.974
   8   10   24   C3   C3   HC     90.004
  22   10   23   HC   C3   HC     90.000
  22   10   24   HC   C3   HC    179.974
  23   10   24   HC   C3   HC     90.000
   7   11   25   C3   C3   HC     90.001
   7   11   26   C3   C3   HC    179.974
   7   11   27   C3   C3   HC     89.999
  25   11   26   HC   C3   HC     90.000
  25   11   27   HC   C3   HC    179.974
  26   11   27   HC   C3   HC     90.000
   7   12   28   C3   C3   HC     90.000
   7   12   29   C3   C3   HC    179.974
   7   12   30   C3   C3   HC     90.000
  28   12   29   HC   C3   HC     90.000
  28   12   30   HC   C3   HC    179.974
  29   12   30   HC   C3   HC     90.000
   4   13    5   S3   C2   O2    120.001
   4   13    6   S3   C2  Nam    120.001
   5   13    6   O2   C2  Nam    119.998
   4   14   15   S3   C3   C2    120.001
   4   14   31   S3   C3   HC    160.009
   4   14   32   S3   C3   HC     80.000
  15   14   31   C2   C3   HC     79.990
  15   14   32   C2   C3   HC    159.999
  31   14   32   HC   C3   HC     80.009
   1   15   14   Cl   C2   C3    119.998
   1   15   16   Cl   C2   C2    120.001
  14   15   16   C3   C2   C2    120.001
   2   16    3   Cl   C2   Cl    120.001
   2   16   15   Cl   C2   C2    119.999
   3   16   15   Cl   C2   C2    120.001


TORSION ANGLES
  14    4   13    5      0.026
  14    4   13    6    179.974
  13    4   14   15    179.974
  13    4   14   31      0.026
  13    4   14   32      0.026
   8    6    7   11      0.026
   8    6    7   12    179.974
   8    6    7   17      0.026
  13    6    7   11    179.974
  13    6    7   12      0.026
  13    6    7   17    179.974
   7    6    8    9      0.026
   7    6    8   10    179.974
   7    6    8   18    179.974
  13    6    8    9    179.974
  13    6    8   10      0.026
  13    6    8   18      0.026
   7    6   13    4    179.974
   7    6   13    5      0.026
   8    6   13    4      0.026
   8    6   13    5    179.974
   6    7   11   25    179.974
   6    7   11   26      0.026
   6    7   11   27      0.026
  12    7   11   25      0.026
  12    7   11   26    179.974
  12    7   11   27    179.974
  17    7   11   25    179.974
  17    7   11   26      0.026
  17    7   11   27      0.026
   6    7   12   28      0.026
   6    7   12   29    180.000
   6    7   12   30    179.974
  11    7   12   28    179.974
  11    7   12   29    180.000
  11    7   12   30      0.026
  17    7   12   28    180.000
  17    7   12   29    180.000
  17    7   12   30    180.000
   6    8    9   19      0.026
   6    8    9   20    179.974
   6    8    9   21    179.974
  10    8    9   19    179.974
  10    8    9   20      0.026
  10    8    9   21      0.026
  18    8    9   19    179.974
  18    8    9   20      0.026
  18    8    9   21      0.026
   6    8   10   22    179.974
   6    8   10   23    179.974
   6    8   10   24      0.026
   9    8   10   22      0.026
   9    8   10   23      0.026
   9    8   10   24    179.974
  18    8   10   22    179.974
  18    8   10   23    179.974
  18    8   10   24      0.026
   4   14   15    1      0.026
   4   14   15   16    179.974
  31   14   15    1    179.974
  31   14   15   16      0.026
  32   14   15    1    179.974
  32   14   15   16      0.026
   1   15   16    2      0.026
   1   15   16    3    179.974
  14   15   16    2    179.974
  14   15   16    3      0.026