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3-(1-Piperazinyl)-1,2-benzisothiazole
3-(1-Piperazinyl)-1,2-benzisothiazole ID: API-30240
CAS:87691-87-0
Supplier:APIchem

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SMILES:c1(nsc2c1cccc2)N1CCNCC1	ChemMol.com
FORMULA: C11H13N3S
MASS: 219.3060
EXACT MASS: 219.0830184
INTERATOMIC DISTANCES

              C   1      N   2      C   3      S   4      N   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   N   2    3.0259     0.0000 
   C   3    3.0194     4.8917     0.0000 
   S   4    4.8823     3.0129     4.8862     0.0000 
   N   5    3.0554     5.4189     5.4116     7.8449     0.0000 
   C   6    4.8812     4.8771     3.0243     3.0089     7.8453     0.0000 
   N   7    9.0805    11.1398    11.1175    13.8099     6.0252    13.8037 
   C   8    5.5121     7.8657     3.0149     7.7395     6.8338     5.2376 
   C   9    5.2655     8.1228     6.3386    10.0930     3.0292     9.2775 
   C  10    5.2376     6.3101     8.0915     9.2392     3.0162    10.0607 
   C  11    7.9927    10.6193     9.3224    12.8743     5.2054    12.2455 
   C  12    8.0041     9.3531    10.6163    12.2633     5.2083    12.8848 
   C  13    7.7271     7.8384     5.2257     5.4866    10.5431     3.0048 
   C  14    8.1417     9.9863     5.2177     9.0117     9.8093     6.0484 
   C  15    9.0040     9.9824     6.0295     8.1459    11.3423     5.2300 

              N   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   C   8   11.5418     0.0000 
   C   9    5.2083     6.3404     0.0000 
   C  10    5.2761     9.8261     5.2597     0.0000 
   C  11    3.0135     9.1189     2.9846     6.0667     0.0000 
   C  12    3.0292    11.8200     6.0252     3.0448     5.2220     0.0000 
   C  13   16.3427     6.0548    11.4879    12.9595    14.4656    15.6930 
   C  14   14.4722     3.0068     9.2647    12.7775    11.9197    14.8267 
   C  15   16.6351     5.2285    11.4844    14.1159    14.3310    16.5373 

              C  13      C  14      C  15
              ---------------------------------
   C  13    0.0000 
   C  14    5.2670     0.0000 
   C  15    3.0465     3.0354     0.0000 



ATOMIC CHARGES
   C   1    0.1399864911
   N   2   -0.1943084517
   C   3    0.0396177058
   S   4    0.0144324296
   N   5   -0.2897829148
   C   6    0.0501508455
   N   7   -0.2144410549
   C   8    0.0033421367
   C   9    0.1109885520
   C  10    0.1109885520
   C  11    0.1101599641
   C  12    0.1101599641
   C  13    0.0080201439
   C  14    0.0001250875
   C  15    0.0005605490


BOND ANGLES
   2    1    3  Nar  Car  Car    108.029
   2    1    5  Nar  Car  Npl    126.017
   3    1    5  Car  Car  Npl    125.954
   1    2    4  Car  Nar   S2    107.895
   1    3    6  Car  Car  Car    107.733
   1    3    8  Car  Car  Car    131.979
   6    3    8  Car  Car  Car    120.288
   2    4    6  Nar   S2  Car    108.172
   1    5    9  Car  Npl   C3    119.851
   1    5   10  Car  Npl   C3    119.226
   9    5   10   C3  Npl   C3    120.923
   3    6    4  Car  Car   S2    108.170
   3    6   13  Car  Car  Car    120.166
   4    6   13   S2  Car  Car    131.663
  11    7   12   C3   N3   C3    119.578
   3    8   14  Car  Car  Car    120.106
   5    9   11  Npl   C3   C3    119.894
   5   10   12  Npl   C3   C3    118.476
   7   11    9   N3   C3   C3    120.528
   7   12   10   N3   C3   C3    120.601
   6   13   15  Car  Car  Car    119.601
   8   14   15  Car  Car  Car    119.840
  13   15   14  Car  Car  Car    119.998


TORSION ANGLES
   4    2    1    3      0.026
   4    2    1    5    179.974
   6    3    1    2      0.026
   6    3    1    5    179.974
   8    3    1    2    179.974
   8    3    1    5      0.026
   9    5    1    2    179.974
   9    5    1    3      0.026
  10    5    1    2      0.026
  10    5    1    3    179.974
   6    4    2    1      0.026
   4    6    3    1      0.026
   4    6    3    8    179.974
  13    6    3    1    179.974
  13    6    3    8      0.026
  14    8    3    1    179.974
  14    8    3    6      0.026
   3    6    4    2      0.026
  13    6    4    2    179.974
  11    9    5    1    179.974
  11    9    5   10      0.026
  12   10    5    1    179.974
  12   10    5    9      0.026
  15   13    6    3      0.026
  15   13    6    4    179.974
  11    7   12   10      0.026
  12    7   11    9      0.026
  15   14    8    3      0.026
   7   11    9    5      0.026
   7   12   10    5      0.026
  14   15   13    6      0.026
  13   15   14    8      0.026