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2-(1H-pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

2-(1H-pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile ID: BBC/389
CAS:26176-18-1
Supplier:Aronis

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SMILES:c1(c(c2c(s1)CCCC2)C#N)n1cccc1	
FORMULA: C13H12N2S
MASS: 228.3128
EXACT MASS: 228.0721194
INTERATOMIC DISTANCES

              C   1      C   2      S   3      C   4      C   5      N   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.3344     0.0000 
   S   3    1.3175     2.1458     0.0000 
   C   4    2.1556     1.3296     2.1536     0.0000 
   C   5    2.1466     2.1468     1.3322     1.3292     0.0000 
   N   6    1.3388     2.4048     2.3427     3.4627     3.4347     0.0000 
   C   7    2.3866     1.3401     3.4456     2.3747     3.4452     2.9570 
   N   8    3.6252     2.6697     4.7581     3.6080     4.7556     3.9060 
   C   9    2.3446     3.6070     2.7990     4.4743     4.0990     1.3248 
   C  10    2.4068     2.9993     3.6021     4.2703     4.5485     1.3284 
   C  11    3.4549     4.2601     4.4621     5.4811     5.5787     2.1459 
   C  12    3.4407     4.5545     4.1032     5.5942     5.3725     2.1546 
   C  13    3.4584     2.4222     3.4030     1.3200     2.2957     4.7366 
   C  14    3.4503     3.4030     2.4222     2.3029     1.3242     4.6978 
   C  15    4.3986     3.5895     3.9692     2.3000     2.6565     5.7310 
   C  16    4.3941     3.9656     3.5905     2.6565     2.3000     5.7140 

              C   7      N   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   N   8    1.3296     0.0000 
   C   9    4.2792     5.2113     0.0000 
   C  10    2.9482     3.4600     2.1427     0.0000 
   C  11    4.2617     4.6659     2.1468     1.3180     0.0000 
   C  12    4.9208     5.5907     1.3373     2.1437     1.3252     0.0000 
   C  13    2.9985     3.9515     5.7899     5.4193     6.6805     6.8836 
   C  14    4.6361     5.9044     5.2057     5.8571     6.8421     6.5220 
   C  15    4.3190     5.2812     6.6330     6.5676     7.7793     7.8277 
   C  16    4.9884     6.1228     6.3859     6.7518     7.8484     7.6708 

              C  13      C  14      C  15      C  16
              --------------------------------------------
   C  13    0.0000 
   C  14    2.6625     0.0000 
   C  15    1.3344     2.3112     0.0000 
   C  16    2.3040     1.3385     1.3292     0.0000 



ATOMIC CHARGES
   C   1    0.1033854925
   C   2    0.0869095640
   S   3   -0.0734420166
   C   4   -0.0085923913
   C   5    0.0053720494
   N   6   -0.2978571350
   C   7    0.1020944471
   N   8   -0.1907754376
   C   9    0.0805958733
   C  10    0.0805958733
   C  11    0.0205477236
   C  12    0.0205477236
   C  13    0.0272973832
   C  14    0.0327058245
   C  15    0.0050669329
   C  16    0.0055480931


BOND ANGLES
   2    1    3  Car  Car   S2    108.025
   2    1    6  Car  Car  Nar    128.219
   3    1    6   S2  Car  Nar    123.756
   1    2    4  Car  Car  Car    108.030
   1    2    7  Car  Car   C1    126.349
   4    2    7  Car  Car   C1    125.622
   1    3    5  Car   S2  Car    108.214
   2    4   13  Car  Car   C3    132.181
   2    4    5  Car  Car  Car    107.694
   5    4   13  Car  Car   C3    120.126
   3    5   14   S2  Car   C3    131.526
   3    5    4   S2  Car  Car    108.038
   4    5   14  Car  Car   C3    120.436
   1    6    9  Car  Nar  Car    123.337
   1    6   10  Car  Nar  Car    128.946
   9    6   10  Car  Nar  Car    107.717
   2    7    8  Car   C1   N1    179.766
   6    9   12  Nar  Car  Car    108.063
   6   10   11  Nar  Car  Car    108.361
  10   11   12  Car  Car  Car    108.393
   9   12   11  Car  Car  Car    107.466
   4   13   15  Car   C3   C3    120.107
   5   14   16  Car   C3   C3    119.488
  13   15   16   C3   C3   C3    119.768
  14   16   15   C3   C3   C3    120.076


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