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Products Information

2-Furfurylthio thiazole
2-Furfurylthio thiazole ID: B184409
CAS:146981-11-6
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:c1(nccs1)SCc1occc1	
FORMULA: C8H7NOS2
MASS: 197.2773
EXACT MASS: 196.9969058
INTERATOMIC DISTANCES

              C   1      N   2      S   3      C   4      S   5      O   6
              ------------------------------------------------------------------
   C   1    0.0000 
   N   2    0.7125     0.0000 
   S   3    0.7046     1.2372     0.0000 
   C   4    1.8828     2.1262     2.4542     0.0000 
   S   5    0.7168     1.2336     1.2250     1.2292     0.0000 
   O   6    2.1967     2.6095     2.6232     0.7123     1.4802     0.0000 
   C   7    1.4100     1.2250     1.2372     3.2455     2.1267     3.6064 
   C   8    1.2167     1.4171     0.7117     3.0866     1.8721     3.3152 
   C   9    2.4966     2.6054     3.1145     0.7069     1.8982     1.1478 
   C  10    2.8784     3.2359     3.3260     1.1481     2.1655     0.7037 
   C  11    3.0283     3.2352     3.5821     1.1457     2.3612     1.1469 
   C  12    1.2333     1.4171     1.8729     0.7091     0.7096     1.2643 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.7125     0.0000 
   C   9    3.7925     3.7130     0.0000 
   C  10    4.2840     4.0153     1.1517     0.0000 
   C  11    4.3847     4.2285     0.7080     0.7168     0.0000 
   C  12    2.5515     2.4500     1.2640     1.8336     1.8341     0.0000 




ATOMIC CHARGES
   C   1    0.1368707640
   N   2   -0.2304814957
   S   3   -0.0596895748
   C   4    0.1342774022
   S   5   -0.0802892343
   O   6   -0.4537860976
   C   7    0.1070511584
   C   8    0.0580095650
   C   9    0.0370978157
   C  10    0.1791627727
   C  11    0.0434590548
   C  12    0.1283178696


BOND ANGLES
   2    1    3  Nar  Car   S2    121.630
   2    1    5  Nar  Car   S3    119.324
   3    1    5   S2  Car   S3    119.046
   1    2    7  Car  Nar  Car     89.333
   1    3    8  Car   S2  Car    118.419
   6    4   12   O2  Car   C3    125.621
   9    4   12  Car  Car   C3    126.426
   6    4    9   O2  Car  Car    107.954
   1    5   12  Car   S3   C3    119.681
   4    6   10  Car   O2  Car    108.352
   2    7    8  Nar  Car  Car     90.000
   3    8    7   S2  Car  Car    120.619
   4    9   11  Car  Car  Car    108.140
   6   10   11   O2  Car  Car    107.684
   9   11   10  Car  Car  Car    107.871
   4   12    5  Car   C3   S3    120.097


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