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1-(5-bromo-4-methyl-2-thienyl)ethanone
1-(5-bromo-4-methyl-2-thienyl)ethanone ID: AN-27131
CAS:859199-06-7
Supplier:AN PharmaTech Co Ltd

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SMILES:Brc1sc(cc1C)C(=O)C	45480353
FORMULA: C7H7BrOS
MASS: 219.0989
EXACT MASS: 217.9400978
INTERATOMIC DISTANCES

             Br   1      S   2      O   3      C   4      C   5      C   6
              ------------------------------------------------------------------
  Br   1    0.0000 
   S   2    1.7820     0.0000 
   O   3    4.3155     2.6767     0.0000 
   C   4    1.7821     1.6180     3.0608     0.0000 
   C   5    2.5876     0.9999     1.7321     1.6180     0.0000 
   C   6    2.5876     1.6180     2.0885     1.0000     1.0000     0.0000 
   C   7    1.0000     0.9999     3.3317     1.0000     1.6180     1.6180 
   C   8    2.1756     2.5876     3.8542     1.0000     2.5876     1.7820 
   C   9    3.5202     1.7820     1.0000     2.5876     1.0000     1.7821 
   C  10    3.8543     2.0886     1.7321     3.3318     1.7320     2.6767 
   H  11    3.1609     2.2159     1.9696     1.4537     1.4538     0.6200 
   H  12    2.7018     2.7748     3.5577     1.1766     2.5417     1.5990 
   H  13    2.5891     3.1981     4.3887     1.6200     3.1982     2.3513 
   H  14    1.7132     2.5417     4.2216     1.1766     2.7749     2.1362 
   H  15    3.3121     1.5937     2.1115     3.0114     1.5200     2.5190 
   H  16    4.1698     2.4703     2.2901     3.8518     2.2901     3.2623 
   H  17    4.4169     2.6369     1.5201     3.7284     2.1114     2.9584 

              C   7      C   8      C   9      C  10      H  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7820     0.0000 
   C   9    2.5876     3.5202     0.0000 
   C  10    3.0608     4.3155     1.0000     0.0000 
   H  11    2.2160     1.9763     1.9763     2.9537     0.0000 
   H  12    2.1362     0.6200     3.3804     4.2618     1.5986     0.0000 
   H  13    2.3514     0.6200     4.1143     4.9287     2.4538     0.8768 
   H  14    1.5991     0.6200     3.7583     4.4556     2.4545     1.2400 
   H  15    2.5915     4.0108     1.1766     0.6200     2.9115     4.0409 
   H  16    3.4684     4.8468     1.6200     0.6200     3.5661     4.8316 
   H  17    3.5761     4.6828     1.1765     0.6199     3.1210     4.5569 

              H  13      H  14      H  15      H  16      H  17
              -------------------------------------------------------
   H  13    0.0000 
   H  14    0.8768     0.0000 
   H  15    4.6306     4.0760     0.0000 
   H  16    5.4647     4.9405     0.8769     0.0000 
   H  17    5.2829     4.8846     1.2400     0.8768     0.0000 



ATOMIC CHARGES
  Br   1   -0.0422755786
   S   2   -0.0782872053
   O   3   -0.2918058545
   C   4   -0.0286935163
   C   5    0.0555817100
   C   6   -0.0401514866
   C   7    0.0584429570
   C   8   -0.0381274322
   C   9    0.1666683993
   C  10   -0.0008852779
   H  11    0.0632808291
   H  12    0.0278024555
   H  13    0.0278024555
   H  14    0.0278024555
   H  15    0.0309483632
   H  16    0.0309483632
   H  17    0.0309483632


BOND ANGLES
   5    2    7  Car   S2  Car    108.007
   6    4    7  Car  Car  Car    107.998
   6    4    8  Car  Car   C3    126.001
   7    4    8  Car  Car   C3    126.000
   2    5    6   S2  Car  Car    107.998
   2    5    9   S2  Car   C2    126.005
   6    5    9  Car  Car   C2    125.997
   4    6    5  Car  Car  Car    107.998
   4    6   11  Car  Car   HC    125.997
   5    6   11  Car  Car   HC    126.004
   1    7    2   Br  Car   S2    126.005
   1    7    4   Br  Car  Car    125.997
   2    7    4   S2  Car  Car    107.998
   4    8   12  Car   C3   HC     89.996
   4    8   13  Car   C3   HC    179.974
   4    8   14  Car   C3   HC     90.004
  12    8   13   HC   C3   HC     90.000
  12    8   14   HC   C3   HC    179.974
  13    8   14   HC   C3   HC     90.000
   3    9    5   O2   C2  Car    119.997
   3    9   10   O2   C2   C3    120.005
   5    9   10  Car   C2   C3    119.998
   9   10   15   C2   C3   HC     89.999
   9   10   16   C2   C3   HC    179.974
   9   10   17   C2   C3   HC     89.999
  15   10   16   HC   C3   HC     90.000
  15   10   17   HC   C3   HC    179.974
  16   10   17   HC   C3   HC     90.002


TORSION ANGLES
   7    2    5    6      0.026
   7    2    5    9    179.974
   5    2    7    1    179.974
   5    2    7    4      0.026
   7    4    6    5      0.026
   7    4    6   11    179.974
   8    4    6    5    179.974
   8    4    6   11      0.026
   6    4    7    1    179.974
   6    4    7    2      0.026
   8    4    7    1      0.026
   8    4    7    2    179.974
   6    4    8   12      0.026
   6    4    8   13      0.026
   6    4    8   14    179.974
   7    4    8   12    179.974
   7    4    8   13    179.974
   7    4    8   14      0.026
   2    5    6    4      0.026
   2    5    6   11    179.974
   9    5    6    4    179.974
   9    5    6   11      0.026
   2    5    9    3    179.974
   2    5    9   10      0.026
   6    5    9    3      0.026
   6    5    9   10    179.974
   3    9   10   15    179.974
   3    9   10   16    179.974
   3    9   10   17      0.026
   5    9   10   15      0.026
   5    9   10   16      0.026
   5    9   10   17    179.974