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3-(benzothiophen-2-yl)-4-methylene-5,6-dihydro-1,4,2-oxathiazine
3-(benzothiophen-2-yl)-4-methylene-5,6-dihydro-1,4,2-oxathiazine ID: AN-31150
CAS:163269-30-5
Supplier:AN PharmaTech Co Ltd

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SMILES:S1(=C)CCON=C1c1sc2c(c1)cccc2	44147086
FORMULA: C12H11NOS2
MASS: 249.3518
EXACT MASS: 249.0282060
INTERATOMIC DISTANCES

              S   1      S   2      O   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   S   1    0.0000 
   S   2    2.6708     0.0000 
   O   3    2.0000     3.0842     0.0000 
   N   4    1.7320     2.0845     1.0000     0.0000 
   C   5    1.0000     3.5072     1.7320     2.0000     0.0000 
   C   6    1.0000     1.7764     1.7320     1.0000     1.7320     0.0000 
   C   7    1.7320     0.9941     2.6457     1.7320     2.6457     1.0000 
   C   8    3.0519     1.6118     4.2551     3.3236     4.0465     2.5788 
   C   9    1.7320     3.6729     1.0000     1.7320     1.0000     2.0000 
   C  10    3.3236     0.9942     4.0465     3.0519     4.2551     2.5788 
   C  11    2.0845     1.6095     3.5071     2.6707     3.0842     1.7763 
   C  12    3.8982     2.5577     5.2394     4.3197     4.8977     3.5401 
   C  13    4.3197     1.8228     4.8977     3.8982     5.2394     3.5401 
   C  14    1.0000     2.9905     2.9999     2.6457     1.7320     1.7320 
   C  15    4.7759     2.9792     5.9216     4.9540     5.7735     4.2911 
   C  16    4.9540     2.6956     5.7735     4.7759     5.9216     4.2911 
   H  17    1.5967     4.1214     2.0295     2.5068     0.6200     2.3451 
   H  18    1.0812     3.7498     2.3451     2.5068     0.6200     2.0295 
   H  19    2.3451     4.0788     1.0812     2.0295     1.5968     2.5068 
   H  20    2.0295     4.2331     1.5967     2.3450     1.0812     2.5068 
   H  21    1.9633     2.2072     3.6695     2.9468     2.9388     1.9693 
   H  22    3.9682     3.0272     5.4909     4.6215     4.9536     3.7625 
   H  23    4.6215     1.9872     4.9536     3.9682     5.4909     3.7625 
   H  24    1.4158     3.6103     3.3533     3.1408     1.8397     2.2901 
   H  25    1.4158     2.7136     3.3532     2.8291     2.2901     1.8396 
   H  26    5.2991     3.5979     6.5180     5.5575     6.2990     4.8667 
   H  27    5.5575     3.2152     6.2990     5.2991     6.5180     4.8667 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.6095     0.0000 
   C   9    3.0000     4.5574     0.0000 
   C  10    1.6095     1.0000     4.5574     0.0000 
   C  11    0.9940     0.9941     3.6728     1.6117     0.0000 
   C  12    2.5962     1.0000     5.4878     1.7320     1.8228     0.0000 
   C  13    2.5962     1.7320     5.4878     1.0000     2.5576     2.0000 
   C  14    2.0000     2.8139     2.6457     3.3738     1.8351     3.4739 
   C  15    3.3000     1.7320     6.2818     2.0000     2.6956     1.0000 
   C  16    3.3000     2.0000     6.2818     1.7320     2.9792     1.7320 
   H  17    3.2657     4.6486     1.0813     4.8750     3.6764     5.4791 
   H  18    2.8113     4.0420     1.5968     4.3921     3.0508     4.8119 
   H  19    3.4977     5.0848     0.6200     5.0058     4.2331     6.0351 
   H  20    3.4977     5.0058     0.6199     5.0848     4.0788     5.9015 
   H  21    1.4478     1.4479     3.6663     2.2101     0.6200     2.0432 
   H  22    2.8922     1.4158     5.6338     2.2901     1.9872     0.6200 
   H  23    2.8922     2.2901     5.6338     1.4158     3.0271     2.6200 
   H  24    2.6200     3.3458     2.8292     3.9664     2.3937     3.9171 
   H  25    1.7732     2.2728     3.1407     2.9376     1.3373     2.8708 
   H  26    3.8842     2.2900     6.8469     2.6199     3.2152     1.4157 
   H  27    3.8842     2.6199     6.8469     2.2900     3.5979     2.2900 

              C  13      C  14      C  15      C  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    4.3584     0.0000 
   C  15    1.7320     4.4364     0.0000 
   C  16    1.0000     4.8110     1.0000     0.0000 
   H  17    5.8594     2.1828     6.3708     6.5378     0.0000 
   H  18    5.3908     1.4155     5.7379     5.9897     0.7971     0.0000 
   H  19    5.9015     3.2657     6.7965     6.7376     1.5279     2.1653 
   H  20    6.0351     2.8113     6.7376     6.7965     0.7847     1.5278 
   H  21    3.1226     1.4315     3.0069     3.4394     3.4879     2.7845 
   H  22    2.6200     3.3977     1.4158     2.2901     5.5052     4.7903 
   H  23    0.6200     4.7716     2.2901     1.4158     6.1069     5.7023 
   H  24    4.9417     0.6201     4.9022     5.3451     2.1355     1.3414 
   H  25    3.8948     0.6200     3.8446     4.2714     2.7806     2.0284 
   H  26    2.2900     4.8866     0.6200     1.4158     6.8866     6.2269 
   H  27    1.4157     5.4305     1.4158     0.6200     7.1357     6.5999 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    0.7971     0.0000 
   H  21    4.2613     3.9920     0.0000 
   H  22    6.2081     5.9965     2.0176     0.0000 
   H  23    5.9965     6.2081     3.6199     3.2400     0.0000 
   H  24    3.4355     2.8610     1.9129     3.7623     5.3720     0.0000 
   H  25    3.7574     3.3700     0.8418     2.7782     4.3522     1.0739 
   H  26    7.3734     7.2853     3.4575     1.6199     2.8059     5.3131 
   H  27    7.2853     7.3734     4.0584     2.8059     1.6199     5.9649 

              H  25      H  26      H  27
              ---------------------------------
   H  25    0.0000 
   H  26    4.2793     0.0000 
   H  27    4.8912     1.6200     0.0000 



ATOMIC CHARGES
   S   1   -0.1357754840
   S   2   -0.0860944378
   O   3   -0.3920778902
   N   4   -0.0774513286
   C   5    0.0307314007
   C   6    0.1438242632
   C   7    0.0478594209
   C   8   -0.0101578323
   C   9    0.1267305472
   C  10    0.0199784965
   C  11   -0.0371118280
   C  12   -0.0534973518
   C  13   -0.0474130088
   C  14   -0.0688011882
   C  15   -0.0611353206
   C  16   -0.0606736036
   H  17    0.0409363797
   H  18    0.0409363797
   H  19    0.0731549179
   H  20    0.0731549179
   H  21    0.0635667421
   H  22    0.0623777610
   H  23    0.0628800666
   H  24    0.0602447939
   H  25    0.0602447939
   H  26    0.0617766724
   H  27    0.0617917206


BOND ANGLES
   5    1    6   C3   S3   C2    120.001
   5    1   14   C3   S3   C2    120.001
   6    1   14   C2   S3   C2    119.999
   7    2   10  Car   S2  Car    108.094
   4    3    9   N2   O2   C3    120.001
   3    4    6   O2   N2   C2    120.001
   1    5    9   S3   C3   C3    120.001
   1    5   17   S3   C3   HC    159.996
   1    5   18   S3   C3   HC     79.997
   9    5   17   C3   C3   HC     80.004
   9    5   18   C3   C3   HC    160.002
  17    5   18   HC   C3   HC     79.999
   1    6    4   S3   C2   N2    119.999
   1    6    7   S3   C2  Car    120.001
   4    6    7   N2   C2  Car    120.001
   2    7    6   S2  Car   C2    125.948
   2    7   11   S2  Car  Car    108.101
   6    7   11   C2  Car  Car    125.951
  10    8   11  Car  Car  Car    107.848
  10    8   12  Car  Car  Car    120.001
  11    8   12  Car  Car  Car    132.151
   3    9    5   O2   C3   C3    119.999
   3    9   19   O2   C3   HC     79.993
   3    9   20   O2   C3   HC    160.002
   5    9   19   C3   C3   HC    160.009
   5    9   20   C3   C3   HC     80.000
  19    9   20   HC   C3   HC     80.009
   2   10    8   S2  Car  Car    107.854
   2   10   13   S2  Car  Car    132.146
   8   10   13  Car  Car  Car    120.001
   7   11    8  Car  Car  Car    108.103
   7   11   21  Car  Car   HC    125.950
   8   11   21  Car  Car   HC    125.947
   8   12   15  Car  Car  Car    119.999
   8   12   22  Car  Car   HC    120.001
  15   12   22  Car  Car   HC    120.001
  10   13   16  Car  Car  Car    119.999
  10   13   23  Car  Car   HC    120.001
  16   13   23  Car  Car   HC    120.001
   1   14   24   S3   C2   HC    120.002
   1   14   25   S3   C2   HC    120.001
  24   14   25   HC   C2   HC    119.997
  12   15   16  Car  Car  Car    120.001
  12   15   26  Car  Car   HC    119.998
  16   15   26  Car  Car   HC    120.002
  13   16   15  Car  Car  Car    120.001
  13   16   27  Car  Car   HC    119.998
  15   16   27  Car  Car   HC    120.002


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