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(4-methyl-2-thienyl)boronic acid
(4-methyl-2-thienyl)boronic acid ID: AN-31208
CAS:162607-15-0
Supplier:AN PharmaTech Co Ltd

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SMILES:s1c(cc(c1)C)B(O)O	2734373
FORMULA: C5H7BO2S
MASS: 141.9839
EXACT MASS: 142.0259809
INTERATOMIC DISTANCES

              S   1      O   2      O   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   S   1    0.0000 
   O   2    2.0886     0.0000 
   O   3    2.6767     1.7321     0.0000 
   C   4    1.6180     3.3318     3.0608     0.0000 
   C   5    1.6180     2.6767     2.0885     1.0000     0.0000 
   C   6    0.9999     1.7320     1.7321     1.6180     1.0000     0.0000 
   C   7    0.9999     3.0608     3.3317     1.0000     1.6180     1.6180 
   C   8    2.5876     4.3155     3.8542     1.0000     1.7820     2.5876 
   B   9    1.7820     1.0000     1.0000     2.5876     1.7821     1.0000 
   H  10    2.2159     2.9537     1.9696     1.4537     0.6200     1.4538 
   H  11    1.4537     3.5405     3.9407     1.4537     2.2160     2.2160 
   H  12    2.7748     4.2618     3.5577     1.1766     1.5990     2.5417 
   H  13    3.1981     4.9287     4.3887     1.6200     2.3513     3.1982 
   H  14    2.5417     4.4556     4.2216     1.1766     2.1362     2.7749 
   H  15    2.7084     0.6200     1.8397     3.9055     3.1840     2.2900 
   H  16    3.1840     1.8397     0.6200     3.6771     2.7084     2.2901 

              C   7      C   8      B   9      H  10      H  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7820     0.0000 
   B   9    2.5876     3.5202     0.0000 
   H  10    2.2160     1.9763     1.9763     0.0000 
   H  11    0.6200     1.9762     3.1610     2.7973     0.0000 
   H  12    2.1362     0.6200     3.3804     1.5986     2.4544     0.0000 
   H  13    2.3514     0.6200     4.1143     2.4538     2.4538     0.8768 
   H  14    1.5991     0.6200     3.7583     2.4545     1.5986     1.2400 
   H  15    3.6770     4.8763     1.4157     3.3853     4.1604     4.7819 
   H  16    3.9055     4.4734     1.4158     2.5720     4.5060     4.1667 

              H  13      H  14      H  15      H  16
              --------------------------------------------
   H  13    0.0000 
   H  14    0.8768     0.0000 
   H  15    5.4835     5.0458     0.0000 
   H  16    5.0039     4.8404     1.7321     0.0000 



ATOMIC CHARGES
   S   1    0.0000000000
   O   2    0.0000000000
   O   3    0.0000000000
   C   4    0.0000000000
   C   5    0.0000000000
   C   6    0.0000000000
   C   7    0.0000000000
   C   8    0.0000000000
   B   9    0.0000000000
   H  10    0.0000000000
   H  11    0.0000000000
   H  12    0.0000000000
   H  13    0.0000000000
   H  14    0.0000000000
   H  15    0.0000000000
   H  16    0.0000000000


BOND ANGLES
   6    1    7  Car   S2  Car    108.007
   9    2   15   B2   O3   HO    120.002
   9    3   16   B2   O3   HO    119.996
   5    4    7  Car  Car  Car    107.998
   5    4    8  Car  Car   C3    126.001
   7    4    8  Car  Car   C3    126.000
   4    5    6  Car  Car  Car    107.998
   4    5   10  Car  Car   HC    125.997
   6    5   10  Car  Car   HC    126.004
   1    6    5   S2  Car  Car    107.998
   1    6    9   S2  Car   B2    126.005
   5    6    9  Car  Car   B2    125.997
   1    7    4   S2  Car  Car    107.998
   1    7   11   S2  Car   HC    126.013
   4    7   11  Car  Car   HC    125.989
   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
   2    9    3   O3   B2   O3    120.005
   2    9    6   O3   B2  Car    119.998
   3    9    6   O3   B2  Car    119.997


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