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2-(2`-Nitrophenylamine)-3-Cyano-5-Methylthiofuran
2-(2`-Nitrophenylamine)-3-Cyano-5-Methylthiofuran ID: API-9510
CAS:138564-59-7
Supplier:APIchem

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SMILES:s1c(Nc2c([N+](=O)[O-])cccc2)c(cc1C)C#N	ChemMol.com
FORMULA: C12H9N3O2S
MASS: 259.2838
EXACT MASS: 259.0415475
INTERATOMIC DISTANCES

              S   1      O   2      O   3      N   4      N   5      N   6
              ------------------------------------------------------------------
   S   1    0.0000 
   O   2    4.6585     0.0000 
   O   3    3.0883     1.7320     0.0000 
   N   4    1.7820     3.0000     1.7321     0.0000 
   N   5    3.6778     1.0000     1.0000     2.0000     0.0000 
   N   6    3.5740     4.8072     4.3470     2.8793     4.0212     0.0000 
   C   7    2.6766     2.6458     2.0000     1.0000     1.7321     2.3589 
   C   8    1.0000     4.0000     2.6458     1.0000     3.0000     2.7113 
   C   9    3.5129     1.7320     1.7320     1.7321     1.0000     3.0829 
   C  10    1.6180     4.6585     3.5128     1.7819     3.6779     2.0000 
   C  11    1.0000     5.5614     4.0554     2.5876     4.5663     3.5739 
   C  12    1.6181     5.5614     4.2636     2.5876     4.5663     2.7113 
   C  13    2.9963     3.4641     3.0000     1.7320     2.6458     1.3781 
   C  14    4.3965     2.0000     2.6457     2.6458     1.7320     3.1271 
   C  15    3.9959     3.6055     3.6056     2.6457     3.0000     1.4741 
   C  16    4.5981     3.0000     3.4641     3.0000     2.6458     2.4724 
   C  17    1.7821     6.4404     4.8529     3.5201     5.4574     4.4819 
   C  18    2.5876     4.6267     3.8234     2.1756     3.7214     1.0000 
   H  19    1.9172     2.7430     1.2347     0.6201     1.7732     3.4911 
   H  20    2.2160     6.1020     4.8591     3.1609     5.1141     2.7745 
   H  21    2.7191     4.0130     3.3533     1.8396     3.1408     1.0397 
   H  22    4.9155     1.7732     2.8292     3.1408     1.8397     3.7209 
   H  23    4.3262     4.2100     4.2100     3.1407     3.6200     1.2349 
   H  24    5.2058     3.3533     4.0131     3.6200     3.1408     2.8119 
   H  25    2.1362     6.7378     5.2198     3.7583     5.7423     4.2888 
   H  26    2.3514     7.0017     5.3815     4.1143     6.0271     5.0622 
   H  27    1.5991     6.1909     4.5414     3.3804     5.2308     4.7486 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7320     0.0000 
   C   9    1.0001     2.6458     0.0000 
   C  10    2.0885     0.9999     3.0883     0.0000 
   C  11    3.3317     1.6180     4.2636     1.6180     0.0000 
   C  12    3.0608     1.6181     4.0554     1.0000     1.0000     0.0000 
   C  13    1.0000     2.0000     1.7321     1.8366     3.3805     2.8220 
   C  14    1.7321     3.4641     1.0000     3.7046     5.0580     4.7031 
   C  15    1.7320     3.0000     2.0000     2.7495     4.3396     3.6928 
   C  16    2.0000     3.6055     1.7321     3.5686     5.0902     4.5513 
   C  17    4.3155     2.5876     5.2268     2.5876     1.0000     1.7820 
   C  18    1.9908     1.7821     2.9191     1.0001     2.5876     1.7820 
   H  19    1.4158     1.4158     1.8397     2.3266     2.8491     3.0317 
   H  20    3.5404     2.2160     4.5405     1.4537     1.4537     0.6200 
   H  21    1.4157     1.7732     2.2901     1.3374     2.9434     2.2803 
   H  22    2.2901     4.0130     1.4158     4.3078     5.6210     5.3039 
   H  23    2.2900     3.3533     2.6200     2.9276     4.5453     3.7934 
   H  24    2.6200     4.2100     2.2901     4.1177     5.6679     5.0848 
   H  25    4.4556     2.7749     5.4108     2.5417     1.1766     1.5990 
   H  26    4.9287     3.1982     5.8302     3.1982     1.6200     2.3514 
   H  27    4.2619     2.5417     5.1118     2.7749     1.1767     2.1362 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    2.0000     0.0000 
   C  15    1.0000     1.7321     0.0000 
   C  16    1.7320     1.0001     1.0000     0.0000 
   C  17    4.3772     6.0458     5.3284     6.0899     0.0000 
   C  18    1.2791     3.2790     1.9663     2.9024     3.5202     0.0000 
   H  19    2.2901     2.8292     3.1408     3.3533     3.6991     2.7930 
   H  20    3.1618     5.1146     3.9421     4.8601     1.9763     1.9763 
   H  21    0.6200     2.6200     1.4158     2.2900     3.9234     0.6594 
   H  22    2.6200     0.6200     2.2901     1.4158     6.6005     3.8989 
   H  23    1.4158     2.2901     0.6200     1.4157     5.5090     2.0119 
   H  24    2.2901     1.4158     1.4158     0.6200     6.6660     3.3810 
   H  25    4.3767     6.1648     5.2804     6.1080     0.6200     3.3804 
   H  26    4.9958     6.6600     5.9433     6.7098     0.6200     4.1143 
   H  27    4.4647     5.9889     5.4470     6.1348     0.6200     3.7583 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    3.6318     0.0000 
   H  21    2.4522     2.5713     0.0000 
   H  22    3.2380     5.7266     3.2400     0.0000 
   H  23    3.6739     3.9486     1.6200     2.8059     0.0000 
   H  24    3.9665     5.3556     2.8059     1.6200     1.6199     0.0000 
   H  25    4.0226     1.5987     3.8648     6.7433     5.3921     6.6590 
   H  26    4.2590     2.4539     4.5353     7.2107     6.1123     7.2851 
   H  27    3.4576     2.4545     4.0765     6.5139     5.6913     6.7303 

              H  25      H  26      H  27
              ---------------------------------
   H  25    0.0000 
   H  26    0.8768     0.0000 
   H  27    1.2400     0.8768     0.0000 



ATOMIC CHARGES
   S   1   -0.0774776643
   O   2   -0.5759891163
   O   3    0.0415039271
   N   4   -0.3027692846
   N   5    0.0815305643
   N   6   -0.1907914330
   C   7    0.1098885151
   C   8    0.0876355433
   C   9    0.2940208763
   C  10    0.0803924848
   C  11   -0.0102326256
   C  12   -0.0325119488
   C  13   -0.0338872114
   C  14    0.0175199292
   C  15   -0.0595844860
   C  16   -0.0552279275
   C  17   -0.0333264038
   C  18    0.1015799098
   H  19    0.1528582809
   H  20    0.0638883684
   H  21    0.0638220247
   H  22    0.0685820095
   H  23    0.0618205384
   H  24    0.0619686747
   H  25    0.0282621516
   H  26    0.0282621516
   H  27    0.0282621516


BOND ANGLES
   8    1   11  Car   S2  Car    107.997
   7    4    8  Car  Npl  Car    120.001
   7    4   19  Car  Npl   HC    119.997
   8    4   19  Car  Npl   HC    120.002
   2    5    3   O-  Ntr   O2    120.001
   2    5    9   O-  Ntr  Car    119.999
   3    5    9   O2  Ntr  Car    120.001
   4    7    9  Npl  Car  Car    119.998
   4    7   13  Npl  Car  Car    120.001
   9    7   13  Car  Car  Car    120.001
   1    8    4   S2  Car  Npl    125.999
   1    8   10   S2  Car  Car    108.001
   4    8   10  Npl  Car  Car    126.000
   5    9    7  Ntr  Car  Car    120.001
   5    9   14  Ntr  Car  Car    120.001
   7    9   14  Car  Car  Car    119.998
   8   10   12  Car  Car  Car    108.006
   8   10   18  Car  Car   C1    126.003
  12   10   18  Car  Car   C1    125.991
   1   11   12   S2  Car  Car    108.002
   1   11   17   S2  Car   C3    125.996
  12   11   17  Car  Car   C3    126.002
  10   12   11  Car  Car  Car    107.995
  10   12   20  Car  Car   HC    126.005
  11   12   20  Car  Car   HC    126.000
   7   13   15  Car  Car  Car    120.001
   7   13   21  Car  Car   HC    119.998
  15   13   21  Car  Car   HC    120.002
   9   14   16  Car  Car  Car    119.998
   9   14   22  Car  Car   HC    120.002
  16   14   22  Car  Car   HC    120.000
  13   15   16  Car  Car  Car    120.001
  13   15   23  Car  Car   HC    120.002
  16   15   23  Car  Car   HC    119.998
  14   16   15  Car  Car  Car    120.001
  14   16   24  Car  Car   HC    119.998
  15   16   24  Car  Car   HC    120.001
  11   17   25  Car   C3   HC     89.995
  11   17   26  Car   C3   HC    179.974
  11   17   27  Car   C3   HC     90.005
  25   17   26   HC   C3   HC     90.000
  25   17   27   HC   C3   HC    179.974
  26   17   27   HC   C3   HC     90.000
   6   18   10   N1   C1  Car    179.974


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