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2-[2-(2-thienyl)ethyl]benzoic acid
2-[2-(2-thienyl)ethyl]benzoic acid ID: AN-49557
CAS:1622-54-4
Supplier:AN PharmaTech Co Ltd

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SMILES:s1c(CCc2c(cccc2)C(=O)O)ccc1	74186
FORMULA: C13H12O2S
MASS: 232.2982
EXACT MASS: 232.0558006
INTERATOMIC DISTANCES

              S   1      O   2      O   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   S   1    0.0000 
   O   2    4.4633     0.0000 
   O   3    2.7495     1.7320     0.0000 
   C   4    2.0885     3.0000     1.7321     0.0000 
   C   5    1.7820     4.0000     2.6458     1.0000     0.0000 
   C   6    3.0883     2.6457     2.0000     1.0001     1.7321     0.0000 
   C   7    1.0000     4.5826     3.0000     1.7320     1.0000     2.6458 
   C   8    3.7046     1.7320     1.7320     1.7321     2.6458     1.0000 
   C   9    3.6778     3.4641     3.0000     1.7321     2.0000     1.0000 
   C  10    4.6797     2.0000     2.6457     2.6458     3.4641     1.7320 
   C  11    1.6180     5.5796     3.9959     2.6767     1.7820     3.5129 
   C  12    4.6585     3.6055     3.6055     2.6458     3.0000     1.7320 
   C  13    5.0880     3.0000     3.4641     3.0000     3.6055     2.0000 
   C  14    1.6181     6.0262     4.3397     3.3317     2.5876     4.2636 
   C  15    3.5686     1.0000     1.0000     2.0000     3.0000     1.7320 
   C  16    1.0000     5.4210     3.6928     3.0608     2.5876     4.0554 
   H  17    2.2947     2.4267     1.1267     0.6200     1.5968     1.0812 
   H  18    1.5290     3.1671     1.6279     0.6199     1.0812     1.5968 
   H  19    2.0509     4.5875     3.2657     1.5967     0.6200     2.1829 
   H  20    2.3986     3.9400     2.8114     1.0813     0.6200     1.4157 
   H  21    3.5433     4.0130     3.3533     1.8397     1.7732     1.4158 
   H  22    5.1107     1.7732     2.8291     3.1408     4.0130     2.2900 
   H  23    2.2160     5.9314     4.4238     2.9537     1.9763     3.6766 
   H  24    5.0793     4.2100     4.2100     3.1408     3.3533     2.2901 
   H  25    5.7080     3.3533     4.0130     3.6200     4.2100     2.6199 
   H  26    2.2160     6.6439     4.9522     3.9407     3.1609     4.8591 
   H  27    1.4538     5.6714     3.9422     3.5404     3.1609     4.5405 
   H  28    4.5752     0.6200     1.8396     3.3533     4.3433     3.1407 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    3.4641     0.0000 
   C   9    3.0000     1.7320     0.0000 
   C  10    4.3589     1.0000     2.0000     0.0000 
   C  11    1.0000     4.3966     3.6780     5.2445     0.0000 
   C  12    4.0000     2.0000     1.0000     1.7320     4.6586     0.0000 
   C  13    4.5826     1.7320     1.7320     1.0000     5.3565     1.0000 
   C  14    1.6181     5.0580     4.5663     5.9717     0.9999     5.5614 
   C  15    3.6055     1.0000     2.6457     1.7320     4.5982     3.0000 
   C  16    1.6180     4.7031     4.5663     5.6742     1.6180     5.5614 
   H  17    2.1829     1.4155     2.0295     2.4059     3.1693     2.8113 
   H  18    1.4155     2.1829     2.3451     3.1512     2.4139     3.2657 
   H  19    1.0813     3.1512     2.1943     3.8917     1.4935     3.1671 
   H  20    1.5967     2.4060     1.4332     3.1022     2.2510     2.4267 
   H  21    2.7430     2.2901     0.6201     2.6200     3.2891     1.4158 
   H  22    4.8707     1.4157     2.6199     0.6200     5.7847     2.2900 
   H  23    1.4537     4.6191     3.6730     5.3971     0.6200     4.6134 
   H  24    4.3433     2.6200     1.4158     2.2901     4.9054     0.6200 
   H  25    5.1927     2.2900     2.2900     1.4158     5.9485     1.4157 
   H  26    2.2160     5.6699     5.1141     6.5748     1.4537     6.1020 
   H  27    2.2160     5.1146     5.1141     6.1024     2.2159     6.1020 
   H  28    4.8212     2.2901     4.0130     2.6200     5.8207     4.2100 

              C  13      C  14      C  15      C  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    6.1914     0.0000 
   C  15    2.6457     5.0902     0.0000 
   C  16    6.0499     1.0000     4.5513     0.0000 
   H  17    2.9560     3.7159     1.4332     3.2946     0.0000 
   H  18    3.5888     2.9195     2.1944     2.5233     0.7971     0.0000 
   H  19    3.8981     2.4337     3.5889     2.6729     2.2064     1.6888 
   H  20    3.1102     3.1347     2.9562     3.2016     1.6889     1.4515 
   H  21    2.2901     4.2290     3.1408     4.3541     2.2860     2.3980 
   H  22    1.4158     6.4711     1.8396     6.1105     2.8160     3.5955 
   H  23    5.3946     1.4537     4.9358     2.2160     3.5047     2.8035 
   H  24    1.4158     5.8490     3.6200     5.9400     3.3700     3.7574 
   H  25    0.6200     6.7975     3.1407     6.6688     3.5649     4.2079 
   H  26    6.7655     0.6200     5.7100     1.4537     4.3347     3.5386 
   H  27    6.5404     1.4537     4.8602     0.6200     3.6992     2.9656 
   H  28    3.6200     6.1760     1.4158     5.4900     2.7467     3.4185 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    0.7970     0.0000 
   H  21    1.7991     1.1540     0.0000 
   H  22    4.4690     3.6870     3.2400     0.0000 
   H  23    1.5105     2.3073     3.2043     5.9666     0.0000 
   H  24    3.4184     2.7467     1.6200     2.8059     4.7845     0.0000 
   H  25    4.4780     3.6980     2.8059     1.6200     5.9630     1.6199 
   H  26    2.9438     3.6813     4.7417     7.0814     1.7288     6.3589 
   H  27    3.2828     3.7796     4.9336     6.5039     2.7973     6.5032 
   H  28    4.9496     4.3563     4.5380     2.3716     6.2195     4.8185 

              H  25      H  26      H  27      H  28
              --------------------------------------------
   H  25    0.0000 
   H  26    7.3665     0.0000 
   H  27    7.1604     1.7288     0.0000 
   H  28    3.9665     6.7860     5.6759     0.0000 



ATOMIC CHARGES
   S   1   -0.1015938150
   O   2   -0.4771183963
   O   3   -0.2451210282
   C   4   -0.0224293206
   C   5   -0.0174133800
   C   6   -0.0330827771
   C   7   -0.0098961527
   C   8    0.0620038494
   C   9   -0.0577854239
   C  10   -0.0475081229
   C  11   -0.0515345100
   C  12   -0.0614605347
   C  13   -0.0609669429
   C  14   -0.0544703724
   C  15    0.3370668349
   C  16   -0.0240664792
   H  17    0.0316677141
   H  18    0.0316677141
   H  19    0.0321417509
   H  20    0.0321417509
   H  21    0.0620494256
   H  22    0.0625724350
   H  23    0.0625578421
   H  24    0.0617669008
   H  25    0.0617787628
   H  26    0.0622930676
   H  27    0.0693309475
   H  28    0.2954082604


BOND ANGLES
   7    1   16  Car   S2  Car    107.997
  15    2   28   C2   O3   HO    120.001
   5    4    6   C3   C3  Car    120.001
   5    4   17   C3   C3   HC    160.009
   5    4   18   C3   C3   HC     80.000
   6    4   17  Car   C3   HC     79.990
   6    4   18  Car   C3   HC    159.999
  17    4   18   HC   C3   HC     80.009
   4    5    7   C3   C3  Car    119.999
   4    5   19   C3   C3   HC    159.996
   4    5   20   C3   C3   HC     80.006
   7    5   19  Car   C3   HC     80.006
   7    5   20  Car   C3   HC    159.996
  19    5   20   HC   C3   HC     79.990
   4    6    8   C3  Car  Car    120.001
   4    6    9   C3  Car  Car    119.998
   8    6    9  Car  Car  Car    120.001
   1    7    5   S2  Car   C3    125.999
   1    7   11   S2  Car  Car    107.998
   5    7   11   C3  Car  Car    126.002
   6    8   10  Car  Car  Car    119.999
   6    8   15  Car  Car   C2    120.001
  10    8   15  Car  Car   C2    120.001
   6    9   12  Car  Car  Car    120.001
   6    9   21  Car  Car   HC    119.997
  12    9   21  Car  Car   HC    120.002
   8   10   13  Car  Car  Car    120.001
   8   10   22  Car  Car   HC    119.998
  13   10   22  Car  Car   HC    120.002
   7   11   14  Car  Car  Car    108.004
   7   11   23  Car  Car   HC    125.995
  14   11   23  Car  Car   HC    126.001
   9   12   13  Car  Car  Car    119.999
   9   12   24  Car  Car   HC    120.001
  13   12   24  Car  Car   HC    120.001
  10   13   12  Car  Car  Car    120.001
  10   13   25  Car  Car   HC    120.002
  12   13   25  Car  Car   HC    119.998
  11   14   16  Car  Car  Car    107.999
  11   14   26  Car  Car   HC    126.001
  16   14   26  Car  Car   HC    126.000
   2   15    3   O3   C2   O2    119.999
   2   15    8   O3   C2  Car    120.001
   3   15    8   O2   C2  Car    120.001
   1   16   14   S2  Car  Car    108.002
   1   16   27   S2  Car   HC    126.001
  14   16   27  Car  Car   HC    125.997


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