Sign In Join Free

Products Information

2-(trifluoromethyl)thiophene
2-(trifluoromethyl)thiophene ID: AN-35604
CAS:86093-76-7
Supplier:AN PharmaTech Co Ltd

Get a quote


SMILES:s1c(C(F)(F)F)ccc1	2760785
FORMULA: C5H3F3S
MASS: 152.1375
EXACT MASS: 151.9907558
INTERATOMIC DISTANCES

              S   1      F   2      F   3      F   4      C   5      C   6
              ------------------------------------------------------------------
   S   1    0.0000 
   F   2    2.7114     0.0000 
   F   3    1.5993     1.4143     0.0000 
   F   4    2.4070     1.4142     2.0000     0.0000 
   C   5    1.0000     2.0001     1.4143     1.4142     0.0000 
   C   6    1.7820     1.0000     1.0000     0.9999     1.0000     0.0000 
   C   7    1.6181     2.7114     2.4071     1.5993     1.0000     1.7821 
   C   8    1.6181     3.5741     2.9489     2.5876     1.6180     2.5876 
   C   9    1.0000     3.5740     2.5876     2.9488     1.6180     2.5876 
   H  10    2.2160     2.7746     2.7755     1.4521     1.4538     1.9763 
   H  11    2.2160     4.1319     3.5666     3.0435     2.2160     3.1609 
   H  12    1.4537     4.1320     3.0435     3.5666     2.2160     3.1610 

              C   7      C   8      C   9      H  10      H  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0000     0.0000 
   C   9    1.6180     1.0000     0.0000 
   H  10    0.6200     1.4537     2.2160     0.0000 
   H  11    1.4537     0.6200     1.4538     1.7288     0.0000 
   H  12    2.2160     1.4538     0.6200     2.7974     1.7289     0.0000 




ATOMIC CHARGES
   S   1   -0.0928663318
   F   2   -0.1653938667
   F   3   -0.1653938667
   F   4   -0.1653938667
   C   5    0.0920420019
   C   6    0.4235045336
   C   7   -0.0429814913
   C   8   -0.0541901409
   C   9   -0.0237949278
   H  10    0.0628371266
   H  11    0.0622965245
   H  12    0.0693343053


BOND ANGLES
   5    1    9  Car   S2  Car    107.997
   1    5    6   S2  Car   C3    126.000
   1    5    7   S2  Car  Car    108.003
   6    5    7   C3  Car  Car    125.997
   2    6    3    F   C3    F     90.000
   2    6    4    F   C3    F     89.998
   2    6    5    F   C3  Car    179.974
   3    6    4    F   C3    F    179.974
   3    6    5    F   C3  Car     90.000
   4    6    5    F   C3  Car     90.002
   5    7    8  Car  Car  Car    107.998
   5    7   10  Car  Car   HC    126.004
   8    7   10  Car  Car   HC    125.997
   7    8    9  Car  Car  Car    107.998
   7    8   11  Car  Car   HC    125.997
   9    8   11  Car  Car   HC    126.004
   1    9    8   S2  Car  Car    108.003
   1    9   12   S2  Car   HC    125.999
   8    9   12  Car  Car   HC    125.998


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