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4-Methylthiophene-2-boronic acid
4-Methylthiophene-2-boronic acid
ID: BP-11313
CAS:162607-15-0
Supplier:BroadPharm

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SMILES:c1(cc(cs1)C)B(O)O	
FORMULA: C5H7BO2S
MASS: 141.9839
EXACT MASS: 142.0259809
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      S   5      B   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.2500     0.0000 
   C   3    2.0226     1.2501     0.0000 
   C   4    2.0226     2.0226     1.2500     0.0000 
   S   5    1.2500     2.0226     2.0226     1.2501     0.0000 
   B   6    1.2500     2.2275     3.2346     3.2346     2.2275     0.0000 
   O   7    2.1650     2.6107     3.8261     4.1647     3.3458     1.2500 
   O   8    2.1650     3.3458     4.1647     3.8261     2.6107     1.2500 
   C   9    3.2345     2.2275     1.2499     2.2275     3.2345     4.4002 

              O   7      O   8      C   9
              ---------------------------------
   O   7    0.0000 
   O   8    2.1650     0.0000 
   C   9    4.8178     5.3943     0.0000 



ATOMIC CHARGES
   C   1    0.0000000000
   C   2    0.0000000000
   C   3    0.0000000000
   C   4    0.0000000000
   S   5    0.0000000000
   B   6    0.0000000000
   O   7    0.0000000000
   O   8    0.0000000000
   C   9    0.0000000000


BOND ANGLES
   2    1    5  Car  Car   S2    108.004
   2    1    6  Car  Car   B2    125.998
   5    1    6   S2  Car   B2    125.998
   1    2    3  Car  Car  Car    107.998
   2    3    4  Car  Car  Car    108.000
   2    3    9  Car  Car   C3    125.999
   4    3    9  Car  Car   C3    126.001
   3    4    5  Car  Car   S2    108.000
   1    5    4  Car   S2  Car    107.998
   7    6    8   O3   B2   O3    119.999
   1    6    7  Car   B2   O3    120.001
   1    6    8  Car   B2   O3    120.001


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