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ethyl 2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

ethyl 2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate ID: BBC/387
CAS:40106-13-6
Supplier:Aronis

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SMILES:c1(c(sc2c1CCCCC2)N)C(=O)OCC	
FORMULA: C12H17NO2S
MASS: 239.3339
EXACT MASS: 239.0979998
INTERATOMIC DISTANCES

              C   1      C   2      S   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.3230     0.0000 
   S   3    2.1427     1.3418     0.0000 
   C   4    1.3292     2.1608     2.1517     0.0000 
   C   5    2.1502     2.1709     1.3354     1.3309     0.0000 
   C   6    1.3316     2.3647     3.4371     2.3595     3.4369     0.0000 
   N   7    2.3604     1.3246     2.3845     3.4435     3.4574     2.8857 
   O   8    2.3102     3.5566     4.4274     2.7712     4.0670     1.3259 
   O   9    2.2987     2.7625     4.0644     3.5497     4.4272     1.3313 
   C  10    2.3338     3.4250     3.4429     1.3197     2.3883     2.8208 
   C  11    3.4560     3.4554     2.3572     2.4018     1.3357     4.6975 
   C  12    2.6614     2.4336     3.7570     3.9868     4.5047     2.3133 
   C  13    3.5954     4.5443     4.2530     2.3874     2.9793     4.1477 
   C  14    4.2606     4.5669     3.6178     2.9904     2.4015     5.3400 
   C  15    3.9923     3.6492     4.9176     5.3171     5.7823     3.5297 
   C  16    4.3088     4.9729     4.3231     2.9835     2.9905     5.1280 

              N   7      O   8      O   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   O   8    4.2076     0.0000 
   O   9    2.6287     2.2997     0.0000 
   C  10    4.6496     2.5721     4.1481     0.0000 
   C  11    4.6886     5.1544     5.7485     2.9858     0.0000 
   C  12    1.6850     3.5217     1.3328     4.8969     5.8315     0.0000 
   C  13    5.8298     3.7595     5.4767     1.3301     2.9806     6.2080 
   C  14    5.8587     5.4872     6.5343     2.9852     1.3327     6.8267 
   C  15    2.6039     4.6106     2.3109     6.2100     7.0954     1.3309 
   C  16    6.2974     4.9499     6.4244     2.3887     2.4027     6.9695 

              C  13      C  14      C  15      C  16
              --------------------------------------------
   C  13    0.0000 
   C  14    2.3863     0.0000 
   C  15    7.5276     8.1326     0.0000 
   C  16    1.3142     1.3360     8.3002     0.0000 



ATOMIC CHARGES
   C   1    0.0946816906
   C   2    0.1241085085
   S   3   -0.0735101857
   C   4   -0.0120900237
   C   5    0.0048104954
   C   6    0.3427330204
   N   7   -0.1207717581
   O   8   -0.2448387698
   O   9   -0.4453983454
   C  10    0.0268088295
   C  11    0.0326723206
   C  12    0.2088944306
   C  13    0.0046977798
   C  14    0.0052134225
   C  15    0.0512819832
   C  16    0.0007066017


BOND ANGLES
   2    1    4  Car  Car  Car    109.118
   2    1    6  Car  Car   C2    125.949
   4    1    6  Car  Car   C2    124.932
   1    2    3  Car  Car   S2    107.042
   1    2    7  Car  Car  Npl    126.128
   3    2    7   S2  Car  Npl    126.830
   2    3    5  Car   S2  Car    108.364
   1    4    5  Car  Car  Car    107.866
   1    4   10  Car  Car   C3    123.537
   5    4   10  Car  Car   C3    128.597
   4    5   11  Car  Car   C3    128.504
   3    5    4   S2  Car  Car    107.609
   3    5   11   S2  Car   C3    123.886
   1    6    8  Car   C2   O2    120.758
   1    6    9  Car   C2   O3    119.363
   8    6    9   O2   C2   O3    119.878
   6    9   12   C2   O3   C3    120.533
   4   10   13  Car   C3   C3    128.571
   5   11   14  Car   C3   C3    128.306
   9   12   15   O3   C3   C3    120.353
  10   13   16   C3   C3   C3    129.196
  11   14   16   C3   C3   C3    128.400
  13   16   14   C3   C3   C3    128.425


TORSION ANGLES
   3    2    1    4      0.026
   3    2    1    6    179.974
   7    2    1    4    179.974
   7    2    1    6      0.026
   5    3    2    1      0.026
   5    3    2    7    179.974
   5    4    1    2      0.026
   5    4    1    6    179.974
  10    4    1    2    179.974
  10    4    1    6      0.026
  11    5    4    1    179.974
  11    5    4   10      0.026
   3    5    4    1      0.026
   3    5    4   10    179.974
   8    6    1    2    179.974
   8    6    1    4      0.026
   9    6    1    2      0.026
   9    6    1    4    179.974
  12    9    6    1      0.026
  12    9    6    8    179.974
  13   10    4    1    179.974
  13   10    4    5      0.026
  14   11    5    4      0.026
  14   11    5    3    179.974
  15   12    9    6    179.974
  16   13   10    4      0.026
  16   14   11    5      0.026
  14   16   13   10      0.026
   4    5    3    2      0.026
  11    5    3    2    179.974
  13   16   14   11      0.026