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4.5-Dimethyl-2-isobutyl-3-thiazoline
4.5-Dimethyl-2-isobutyl-3-thiazoline ID: B184410
CAS:65894-83-9
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:N1=C(C(SC1CC(C)C)C)C	
FORMULA: C9H17NS
MASS: 171.3030
EXACT MASS: 171.1081705
INTERATOMIC DISTANCES

              N   1      C   2      S   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    0.7000     0.0000 
   S   3    1.2130     0.6967     0.0000 
   C   4    1.2125     1.4042     1.2264     0.0000 
   C   5    1.3959     1.2125     0.7117     0.7000     0.0000 
   C   6    1.2135     0.7018     1.2083     2.1060     1.8557     0.0000 
   C   7    1.7720     2.0809     1.9041     0.6924     1.2876     2.7804 
   C   8    2.0942     1.8486     1.2168     1.2114     0.6983     2.4250 
   C   9    1.4001     1.2125     1.8468     2.5263     2.4250     0.6983 
   C  10    2.1014     1.8567     2.4250     3.2139     3.0576     1.2167 
   C  11    1.2125     1.4001     2.0968     2.4250     2.5217     1.2114 

              C   7      C   8      C   9      C  10      C  11
              -------------------------------------------------------
   C   7    0.0000 
   C   8    1.5461     0.0000 
   C   9    3.1500     3.0484     0.0000 
   C  10    3.8474     3.6417     0.7014     0.0000 
   C  11    2.9551     3.2033     0.7000     1.2084     0.0000 



ATOMIC CHARGES
   N   1   -0.2691159663
   C   2    0.1499618054
   S   3   -0.1121896859
   C   4    0.0424746251
   C   5    0.0848797270
   C   6    0.0355037798
   C   7    0.0477300349
   C   8    0.0177529763
   C   9    0.0028149379
   C  10    0.0000938828
   C  11    0.0000938828


BOND ANGLES
   2    1    4   C3   N2   C2     90.392
   1    2    3   N2   C3   S3    120.555
   1    2    6   N2   C3   C3    119.915
   3    2    6   S3   C3   C3    119.530
   2    3    5   C3   S3   C3    118.827
   1    4    5   N2   C2   C3     89.608
   1    4    7   N2   C2   C3    135.146
   5    4    7   C3   C2   C3    135.246
   4    5    8   C2   C3   C3    120.083
   3    5    4   S3   C3   C2    120.619
   3    5    8   S3   C3   C3    119.299
   2    6    9   C3   C3   C3    120.002
   6    9   10   C3   C3   C3    120.761
   6    9   11   C3   C3   C3    120.083
  10    9   11   C3   C3   C3    119.156


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


CHIRAL ATOMS
   8    5    3    2    179.974
   8    5    3    2    179.974