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2-chloro-6-isopropyl-1,3-benzothiazole
2-chloro-6-isopropyl-1,3-benzothiazole ID: AN-8778
CAS:856171-16-9
Supplier:AN PharmaTech Co Ltd

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SMILES:Clc1sc2cc(C(C)C)ccc2n1	2049868
FORMULA: C10H10ClNS
MASS: 211.7111
EXACT MASS: 211.0222480
INTERATOMIC DISTANCES

             Cl   1      S   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
   S   2    1.7763     0.0000 
   N   3    1.7763     1.6094     0.0000 
   C   4    5.2245     3.5497     3.9773     0.0000 
   C   5    4.2911     2.6956     2.9792     1.0000     0.0000 
   C   6    3.5400     1.8227     2.5575     1.7321     1.0001     0.0000 
   C   7    6.0147     4.4208     4.5992     1.0000     1.7320     2.6458 
   C   8    5.5041     3.7404     4.5198     1.0000     1.7320     2.0000 
   C   9    4.2911     2.9792     2.6956     1.7320     1.0000     1.7321 
   C  10    2.5787     0.9941     1.6117     2.6458     1.7321     1.0000 
   C  11    2.5787     1.6117     0.9941     3.0000     2.0000     1.7320 
   C  12    3.5400     2.5575     1.8227     2.6458     1.7321     2.0000 
   C  13    1.0000     0.9940     0.9940     4.2473     3.3000     2.5961 
   H  14    5.1420     3.5697     3.7371     0.6200     0.8743     1.8397 
   H  15    3.7624     1.9872     3.0271     1.8397     1.4158     0.6200 
   H  16    6.3886     4.7260     5.0668     1.1766     2.1114     2.9083 
   H  17    6.5336     4.9852     5.0462     1.6199     2.2900     3.2380 
   H  18    5.6840     4.1858     4.1716     1.1766     1.5200     2.5121 
   H  19    4.9316     3.1592     4.0519     1.1766     1.5200     1.4956 
   H  20    5.7585     3.9821     4.9286     1.6200     2.2901     2.3716 
   H  21    6.0859     4.3325     5.0207     1.1766     2.1114     2.5559 
   H  22    4.8667     3.5979     3.2152     1.8397     1.4158     2.2901 
   H  23    3.7624     3.0271     1.9872     3.1408     2.2901     2.6200 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7320     0.0000 
   C   9    2.0000     2.6457     0.0000 
   C  10    3.4641     3.0000     2.0000     0.0000 
   C  11    3.6055     3.6056     1.7321     1.0000     0.0000 
   C  12    3.0000     3.4641     1.0001     1.7320     1.0000     0.0000 
   C  13    5.0189     4.5869     3.3000     1.6094     1.6094     2.5961 
   H  14    0.8743     1.6200     1.2346     2.6009     2.7431     2.2146 
   H  15    2.8292     1.7733     2.2901     1.4158     2.2901     2.6200 
   H  16    0.6200     1.5200     2.5557     3.8121     4.0750     3.5505 
   H  17    0.6200     2.2900     2.3715     4.0130     4.0601     3.3533 
   H  18    0.6200     2.1114     1.4955     3.1995     3.1879     2.4825 
   H  19    2.1114     0.6200     2.5121     2.4825     3.1879     3.1995 
   H  20    2.2901     0.6200     3.2380     3.3533     4.0601     4.0131 
   H  21    1.5200     0.6200     2.9083     3.5505     4.0751     3.8121 
   H  22    1.7732     2.8292     0.6200     2.6200     2.2901     1.4158 
   H  23    3.3533     4.0131     1.4158     2.2901     1.4158     0.6200 

              C  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   H  14    4.1454     0.0000 
   H  15    2.8921     2.1302     0.0000 
   H  16    5.4043     1.3470     2.9660     0.0000 
   H  17    5.5341     1.4157     3.4457     0.8768     0.0000 
   H  18    4.6840     0.6949     2.8250     1.2399     0.8768     0.0000 
   H  19    4.0380     1.7346     1.1752     2.0379     2.7144     2.3520 
   H  20    4.8892     2.2400     2.0000     1.9721     2.8059     2.7145 
   H  21    5.1519     1.7346     2.3826     1.1121     1.9721     2.0379 
   H  22    3.8842     1.2347     2.8059     2.3825     2.0000     1.1752 
   H  23    2.8921     2.6458     3.2400     3.9391     3.6200     2.7824 

              H  19      H  20      H  21      H  22      H  23
              -------------------------------------------------------
   H  19    0.0000 
   H  20    0.8768     0.0000 
   H  21    1.2400     0.8768     0.0000 
   H  22    2.8250     3.4458     2.9660     0.0000 
   H  23    3.7870     4.5801     4.3170     1.6200     0.0000 



ATOMIC CHARGES
  Cl   1   -0.0542239882
   S   2   -0.0557745179
   N   3   -0.2275977312
   C   4   -0.0214788859
   C   5   -0.0436135592
   C   6   -0.0424305227
   C   7   -0.0586496087
   C   8   -0.0586496087
   C   9   -0.0562511940
   C  10    0.0406288608
   C  11    0.0798980374
   C  12   -0.0348894181
   C  13    0.1681915000
   H  14    0.0343449480
   H  15    0.0632089501
   H  16    0.0235450821
   H  17    0.0235450821
   H  18    0.0235450821
   H  19    0.0235450821
   H  20    0.0235450821
   H  21    0.0235450821
   H  22    0.0621024895
   H  23    0.0639137560


BOND ANGLES
  10    2   13  Car   S2  Car    108.101
  11    3   13  Car  Nar  Car    108.101
   5    4    7  Car   C3   C3    119.999
   5    4    8  Car   C3   C3    120.001
   5    4   14  Car   C3   HC     59.999
   7    4    8   C3   C3   C3    120.001
   7    4   14   C3   C3   HC     59.999
   8    4   14   C3   C3   HC    179.974
   4    5    6   C3  Car  Car    120.001
   4    5    9   C3  Car  Car    120.001
   6    5    9  Car  Car  Car    119.998
   5    6   10  Car  Car  Car    120.001
   5    6   15  Car  Car   HC    119.998
  10    6   15  Car  Car   HC    120.001
   4    7   16   C3   C3   HC     90.001
   4    7   17   C3   C3   HC    179.974
   4    7   18   C3   C3   HC     89.999
  16    7   17   HC   C3   HC     90.000
  16    7   18   HC   C3   HC    179.974
  17    7   18   HC   C3   HC     90.000
   4    8   19   C3   C3   HC     90.000
   4    8   20   C3   C3   HC    179.974
   4    8   21   C3   C3   HC     90.000
  19    8   20   HC   C3   HC     90.000
  19    8   21   HC   C3   HC    179.974
  20    8   21   HC   C3   HC     90.000
   5    9   12  Car  Car  Car    119.998
   5    9   22  Car  Car   HC    120.002
  12    9   22  Car  Car   HC    120.000
   2   10    6   S2  Car  Car    132.149
   2   10   11   S2  Car  Car    107.850
   6   10   11  Car  Car  Car    120.001
   3   11   10  Nar  Car  Car    107.850
   3   11   12  Nar  Car  Car    132.149
  10   11   12  Car  Car  Car    120.001
   9   12   11  Car  Car  Car    120.001
   9   12   23  Car  Car   HC    119.998
  11   12   23  Car  Car   HC    120.001
   1   13    2   Cl  Car   S2    125.951
   1   13    3   Cl  Car  Nar    125.951
   2   13    3   S2  Car  Nar    108.098


TORSION ANGLES
  13    2   10    6    179.974
  13    2   10   11      0.026
  10    2   13    1    179.974
  10    2   13    3      0.026
  13    3   11   10      0.026
  13    3   11   12    179.974
  11    3   13    1    179.974
  11    3   13    2      0.026
   7    4    5    6    179.974
   7    4    5    9      0.026
   8    4    5    6      0.026
   8    4    5    9    179.974
  14    4    5    6    179.974
  14    4    5    9      0.026
   5    4    7   16    179.974
   5    4    7   17      0.026
   5    4    7   18      0.026
   8    4    7   16      0.026
   8    4    7   17    179.974
   8    4    7   18    179.974
  14    4    7   16    179.974
  14    4    7   17      0.026
  14    4    7   18      0.026
   5    4    8   19      0.026
   5    4    8   20    180.000
   5    4    8   21    179.974
   7    4    8   19    179.974
   7    4    8   20    180.000
   7    4    8   21      0.026
  14    4    8   19    180.000
  14    4    8   20    180.000
  14    4    8   21    180.000
   4    5    6   10    179.974
   4    5    6   15      0.026
   9    5    6   10      0.026
   9    5    6   15    179.974
   4    5    9   12    179.974
   4    5    9   22      0.026
   6    5    9   12      0.026
   6    5    9   22    179.974
   5    6   10    2    179.974
   5    6   10   11      0.026
  15    6   10    2      0.026
  15    6   10   11    179.974
   5    9   12   11      0.026
   5    9   12   23    179.974
  22    9   12   11    179.974
  22    9   12   23      0.026
   2   10   11    3      0.026
   2   10   11   12    179.974
   6   10   11    3    179.974
   6   10   11   12      0.026
   3   11   12    9    179.974
   3   11   12   23      0.026
  10   11   12    9      0.026
  10   11   12   23    179.974