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2-Ethylthiophene
2-Ethylthiophene ID: API-42683
CAS:872-55-9
Supplier:APIchem

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SMILES:s1c(CC)ccc1	ChemMol.com
FORMULA: C6H8S
MASS: 112.1927
EXACT MASS: 112.0346713
INTERATOMIC DISTANCES

              S   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   S   1    0.0000 
   C   2    1.7820     0.0000 
   C   3    1.0000     1.0001     0.0000 
   C   4    2.0886     1.0000     1.7321     0.0000 
   C   5    1.6180     1.7821     0.9999     2.6767     0.0000 
   C   6    1.6180     2.5876     1.6180     3.3318     1.0000     0.0000 
   C   7    1.0000     2.5876     1.6180     3.0608     1.6180     0.9999 
   H   8    2.3986     0.6200     1.5968     1.0812     2.2510     3.1347 
   H   9    2.0509     0.6200     1.0813     1.5967     1.4934     2.4337 
   H  10    1.5937     1.1765     1.5201     0.6199     2.5190     3.0114 
   H  11    2.4703     1.6200     2.2901     0.6200     3.2623     3.8518 
   H  12    2.6369     1.1765     2.1115     0.6199     2.9584     3.7284 
   H  13    2.2159     1.9763     1.4537     2.9537     0.6200     1.4537 
   H  14    2.2159     3.1609     2.2159     3.9407     1.4537     0.6200 
   H  15    1.4537     3.1610     2.2160     3.5405     2.2160     1.4537 

              C   7      H   8      H   9      H  10      H  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   H   8    3.2016     0.0000 
   H   9    2.6728     0.7970     0.0000 
   H  10    2.5917     1.5200     1.7880     0.0000 
   H  11    3.4685     1.6310     2.2128     0.8768     0.0000 
   H  12    3.5762     0.8924     1.6343     1.2399     0.8768     0.0000 
   H  13    2.2159     2.3073     1.5105     2.9115     3.5661     3.1210 
   H  14    1.4537     3.6813     2.9437     3.6310     4.4684     4.3177 
   H  15    0.6200     3.7796     3.2829     3.0197     3.8880     4.0890 

              H  13      H  14      H  15
              ---------------------------------
   H  13    0.0000 
   H  14    1.7288     0.0000 
   H  15    2.7973     1.7288     0.0000 



ATOMIC CHARGES
   S   1   -0.1016126405
   C   2   -0.0242631415
   C   3   -0.0104628357
   C   4   -0.0607812233
   C   5   -0.0515530899
   C   6   -0.0544706073
   C   7   -0.0240667070
   H   8    0.0315600265
   H   9    0.0315600265
   H  10    0.0233028561
   H  11    0.0233028561
   H  12    0.0233028561
   H  13    0.0625576107
   H  14    0.0622930667
   H  15    0.0693309466


BOND ANGLES
   3    1    7  Car   S2  Car    107.997
   3    2    4  Car   C3   C3    120.004
   3    2    8  Car   C3   HC    159.990
   3    2    9  Car   C3   HC     79.997
   4    2    8   C3   C3   HC     80.006
   4    2    9   C3   C3   HC    159.999
   8    2    9   HC   C3   HC     79.993
   1    3    2   S2  Car   C3    125.995
   1    3    5   S2  Car  Car    108.001
   2    3    5   C3  Car  Car    126.004
   2    4   10   C3   C3   HC     90.001
   2    4   11   C3   C3   HC    179.974
   2    4   12   C3   C3   HC     89.999
  10    4   11   HC   C3   HC     89.998
  10    4   12   HC   C3   HC    179.974
  11    4   12   HC   C3   HC     90.002
   3    5    6  Car  Car  Car    108.000
   3    5   13  Car  Car   HC    126.002
   6    5   13  Car  Car   HC    125.997
   5    6    7  Car  Car  Car    108.000
   5    6   14  Car  Car   HC    125.997
   7    6   14  Car  Car   HC    126.002
   1    7    6   S2  Car  Car    108.001
   1    7   15   S2  Car   HC    125.999
   6    7   15  Car  Car   HC    126.000


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