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2-[(E)-2-Nitrovinyl]thiophene
2-[(E)-2-Nitrovinyl]thiophene ID: API-42715
CAS:874-84-0
Supplier:APIchem

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SMILES:s1c(ccc1)/C=C/[N+](=O)[O-]	ChemMol.com
FORMULA: C6H5NO2S
MASS: 155.1744
EXACT MASS: 155.0040994
INTERATOMIC DISTANCES

              S   1      O   2      O   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   S   1    0.0000 
   O   2    3.7047     0.0000 
   O   3    3.6779     1.7321     0.0000 
   N   4    3.0884     1.0000     0.9999     0.0000 
   C   5    0.9999     3.4641     3.0000     2.6458     0.0000 
   C   6    1.6180     4.3965     3.6779     3.5129     1.0000     0.0000 
   C   7    1.7820     2.6458     2.0000     1.7320     1.0000     1.7821 
   C   8    1.6180     5.0580     4.5663     4.2636     1.6180     1.0000 
   C   9    0.9999     4.7031     4.5663     4.0554     1.6180     1.6180 
   C  10    2.0886     1.7321     1.7320     1.0000     1.7320     2.6767 
   H  11    2.2159     4.6191     3.6730     3.6765     1.4538     0.6200 
   H  12    2.3266     2.8293     1.7733     1.8397     1.4158     1.9172 
   H  13    2.2159     5.6699     5.1140     4.8590     2.2160     1.4537 
   H  14    1.4537     5.1146     5.1141     4.5405     2.2160     2.2160 
   H  15    1.8744     1.8397     2.2901     1.4159     1.8396     2.8378 

              C   7      C   8      C   9      C  10      H  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.5876     0.0000 
   C   9    2.5876     1.0000     0.0000 
   C  10    1.0000     3.3318     3.0608     0.0000 
   H  11    1.9763     1.4537     2.2160     2.9537     0.0000 
   H  12    0.6200     2.8491     3.0317     1.4158     1.9115     0.0000 
   H  13    3.1609     0.6200     1.4538     3.9407     1.7288     3.3664 
   H  14    3.1610     1.4538     0.6200     3.5405     2.7974     3.6317 
   H  15    1.4158     3.3268     2.8743     0.6201     3.2195     1.9436 

              H  13      H  14      H  15
              ---------------------------------
   H  13    0.0000 
   H  14    1.7289     0.0000 
   H  15    3.9467     3.2750     0.0000 



ATOMIC CHARGES
   S   1   -0.0970588868
   O   2   -0.5765474157
   O   3    0.0408066236
   N   4    0.0718848446
   C   5    0.0179655417
   C   6   -0.0473227619
   C   7    0.0215859547
   C   8   -0.0541553975
   C   9   -0.0237520311
   C  10    0.2391647117
   H  11    0.0628793089
   H  12    0.0689789560
   H  13    0.0623027441
   H  14    0.0693405322
   H  15    0.1439272753


BOND ANGLES
   5    1    9  Car   S2  Car    108.007
   2    4    3   O-  Ntr   O2    120.002
   2    4   10   O-  Ntr   C2    119.997
   3    4   10   O2  Ntr   C2    120.001
   1    5    6   S2  Car  Car    107.998
   1    5    7   S2  Car   C2    126.005
   6    5    7  Car  Car   C2    125.997
   5    6    8  Car  Car  Car    107.998
   5    6   11  Car  Car   HC    126.004
   8    6   11  Car  Car   HC    125.997
   5    7   10  Car   C2   C2    119.998
   5    7   12  Car   C2   HC    119.996
  10    7   12   C2   C2   HC    120.006
   6    8    9  Car  Car  Car    107.998
   6    8   13  Car  Car   HC    125.997
   9    8   13  Car  Car   HC    126.004
   1    9    8   S2  Car  Car    107.998
   1    9   14   S2  Car   HC    126.004
   8    9   14  Car  Car   HC    125.998
   4   10    7  Ntr   C2   C2    119.998
   4   10   15  Ntr   C2   HC    120.002
   7   10   15   C2   C2   HC    120.000


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