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4-(3-hydroxyprop-1-yn-1-yl)thiophene-2-carbaldehyde
4-(3-hydroxyprop-1-yn-1-yl)thiophene-2-carbaldehyde
ID: BP-11186
CAS:887405-37-0
Supplier:BroadPharm

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SMILES:s1c(cc(C#CCO)c1)C=O	
FORMULA: C8H6O2S
MASS: 166.1970
EXACT MASS: 166.0088504
INTERATOMIC DISTANCES

              S   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   S   1    0.0000 
   C   2    3.2359     0.0000 
   C   3    2.0239     1.2500     0.0000 
   C   4    1.2500     3.2359     2.0239     0.0000 
   C   5    4.4689     1.2500     2.5000     4.4689     0.0000 
   C   6    2.0276     2.2231     1.2478     1.2570     3.3842     0.0000 
   C   7    1.2570     2.2231     1.2478     2.0276     3.3842     2.0250 
   C   8    2.2268     4.3957     3.2306     1.2459     5.5976     2.2277 
   O   9    2.6073     5.3924     4.1627     2.1617     6.6297     3.3497 
   C  10    5.7093     2.5000     3.7500     5.7093     1.2500     4.5922 
   O  11    6.5264     3.3061     4.5061     6.3164     2.1634     5.1046 

              C   7      C   8      O   9      C  10      O  11
              -------------------------------------------------------
   C   7    0.0000 
   C   8    3.2374     0.0000 
   O   9    3.8293     1.2552     0.0000 
   C  10    4.5922     6.8168     7.8710     0.0000 
   O  11    5.5162     7.3097     8.4531     1.2471     0.0000 



ATOMIC CHARGES
   S   1   -0.0824593963
   C   2   -0.0612911869
   C   3    0.0487840148
   C   4    0.0722732157
   C   5   -0.0505928638
   C   6    0.0185453532
   C   7    0.0437584634
   C   8    0.2406107076
   O   9   -0.2825864360
   C  10    0.2578335680
   O  11   -0.2048754398


BOND ANGLES
   4    1    7  Car   S2  Car    107.955
   3    2    5  Car   C1   C1    179.974
   2    3    7   C1  Car  Car    125.761
   2    3    6   C1  Car  Car    125.761
   6    3    7  Car  Car  Car    108.477
   1    4    6   S2  Car  Car    107.955
   1    4    8   S2  Car   C2    126.294
   6    4    8  Car  Car   C2    125.751
   2    5   10   C1   C1   C3    179.974
   3    6    4  Car  Car  Car    107.806
   1    7    3   S2  Car  Car    107.806
   4    8    9  Car   C2   O2    119.608
   5   10   11   C1   C3   O3    120.077


TORSION ANGLES
   5    2    3    7    180.000
   5    2    3    6    180.000
   2    3    7    1    179.974
   6    3    7    1      0.026
   6    4    1    7      0.026
   8    4    1    7    179.974
  10    5    2    3    180.000
   3    6    4    1      0.026
   3    6    4    8    179.974
   3    7    1    4      0.026
   9    8    4    1      0.026
   9    8    4    6    179.974
  11   10    5    2    180.000
   4    6    3    2    179.974
   4    6    3    7      0.026