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Dimethylisopropyldihydro-1,3,5-dithiazine
Dimethylisopropyldihydro-1,3,5-dithiazine ID: API-28801
CAS:104691-41-0
Supplier:APIchem

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SMILES:S1C(=NC(SC1C)C)C(C)C	ChemMol.com
FORMULA: C8H15NS2
MASS: 189.3414
EXACT MASS: 189.0645915
INTERATOMIC DISTANCES

              S   1      S   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   S   1    0.0000 
   S   2    1.7320     0.0000 
   N   3    1.7321     1.7321     0.0000 
   C   4    1.7321     3.0000     1.7320     0.0000 
   C   5    1.0001     2.0000     1.0000     1.0000     0.0000 
   C   6    1.0000     1.0000     2.0000     2.6458     1.7321     0.0000 
   C   7    2.0000     1.0000     1.0001     2.6458     1.7321     1.7320 
   C   8    2.6458     3.6055     2.0000     1.0000     1.7320     3.4641 
   C   9    2.0000     3.6056     2.6457     1.0000     1.7320     3.0000 
   C  10    1.7320     1.7320     3.0000     3.4641     2.6458     1.0000 
   C  11    3.0000     1.7320     1.7321     3.4641     2.6458     2.6457 
   H  12    1.8397     2.7431     1.2346     0.6200     0.8743     2.6009 
   H  13    0.8743     1.6200     2.3716     2.6009     1.8397     0.6200 
   H  14    2.3716     0.8743     1.6200     3.2380     2.2901     1.8397 
   H  15    2.5121     3.1879     1.4955     1.1766     1.5200     3.1995 
   H  16    3.2380     4.0601     2.3715     1.6199     2.2900     4.0130 
   H  17    2.9083     4.0750     2.5557     1.1766     2.1114     3.8121 
   H  18    2.5559     4.0751     2.9083     1.1766     2.1114     3.5505 
   H  19    2.3716     4.0601     3.2380     1.6200     2.2901     3.3533 
   H  20    1.4956     3.1879     2.5121     1.1766     1.5200     2.4825 
   H  21    1.5200     2.1114     3.0634     3.1995     2.5121     1.1766 
   H  22    2.2901     2.2901     3.6201     4.0131     3.2380     1.6200 
   H  23    2.1114     1.5200     3.0634     3.8121     2.9083     1.1766 
   H  24    3.0634     1.5200     2.1115     3.8121     2.9083     2.5121 
   H  25    3.6200     2.2901     2.2901     4.0131     3.2380     3.2380 
   H  26    3.0634     2.1114     1.5201     3.1995     2.5121     2.9083 

              C   7      C   8      C   9      C  10      C  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    3.0000     0.0000 
   C   9    3.4641     1.7320     0.0000 
   C  10    2.6457     4.3589     3.6055     0.0000 
   C  11    1.0000     3.6056     4.3589     3.4641     0.0000 
   H  12    2.2146     0.8743     1.6200     3.5191     2.9436     0.0000 
   H  13    2.2901     3.5191     2.7431     0.8743     3.2380     2.7014 
   H  14    0.6200     3.6200     4.0130     2.6008     0.8743     2.8292 
   H  15    2.4825     0.6200     2.1114     4.1517     3.0148     0.6949 
   H  16    3.3533     0.6200     2.2900     4.9339     3.8242     1.4157 
   H  17    3.5505     0.6200     1.5200     4.6402     4.2047     1.3470 
   H  18    3.8121     1.5200     0.6200     4.2047     4.6403     1.7346 
   H  19    4.0131     2.2901     0.6200     3.8242     4.9340     2.2400 
   H  20    3.1995     2.1114     0.6200     3.0148     4.1517     1.7346 
   H  21    2.9083     4.1517     3.1879     0.6200     3.8121     3.3596 
   H  22    3.2380     4.9340     4.0602     0.6201     4.0130     4.1078 
   H  23    2.5121     4.6402     4.0750     0.6200     3.1995     3.7750 
   H  24    1.1766     4.0751     4.6403     3.1995     0.6200     3.3462 
   H  25    1.6200     4.0601     4.9340     4.0130     0.6200     3.4641 
   H  26    1.1766     3.1879     4.1517     3.8121     0.6200     2.6270 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    2.4522     0.0000 
   H  15    3.3596     3.0986     0.0000 
   H  16    4.1077     3.9665     0.8768     0.0000 
   H  17    3.7750     4.1684     1.2399     0.8768     0.0000 
   H  18    3.3363     4.3935     2.0379     1.9721     1.1121     0.0000 
   H  19    3.0000     4.5380     2.7145     2.8059     1.9721     0.8768 
   H  20    2.1650     3.6980     2.3520     2.7144     2.0379     1.2400 
   H  21    0.6949     2.9813     4.0301     4.7519     4.3589     3.8024 
   H  22    1.4158     3.1408     4.7520     5.5188     5.1843     4.6723 
   H  23    1.3470     2.3258     4.3589     5.1842     4.9832     4.6551 
   H  24    3.1297     0.6950     3.5087     4.3470     4.6551     4.9833 
   H  25    3.8390     1.4158     3.4508     4.2100     4.6723     5.1843 
   H  26    3.4558     1.3470     2.5761     3.3349     3.8024     4.3589 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    0.8768     0.0000 
   H  21    3.3349     2.5761     0.0000 
   H  22    4.2101     3.4508     0.8769     0.0000 
   H  23    4.3470     3.5086     1.2399     0.8768     0.0000 
   H  24    5.1843     4.3589     3.6267     3.6980     2.8441     0.0000 
   H  25    5.5189     4.7520     4.3934     4.5380     3.6980     0.8768 
   H  26    4.7520     4.0302     4.0840     4.3935     3.6267     1.2400 

              H  25      H  26
              ----------------------
   H  25    0.0000 
   H  26    0.8768     0.0000 



ATOMIC CHARGES
   S   1   -0.0963478868
   S   2   -0.1202641393
   N   3   -0.2675094251
   C   4    0.0014487211
   C   5    0.0735189163
   C   6    0.0558016965
   C   7    0.0952848714
   C   8   -0.0567438687
   C   9   -0.0567438687
   C  10   -0.0436469713
   C  11   -0.0332115929
   H  12    0.0363554329
   H  13    0.0526731046
   H  14    0.0657192729
   H  15    0.0236075303
   H  16    0.0236075303
   H  17    0.0236075303
   H  18    0.0236075303
   H  19    0.0236075303
   H  20    0.0236075303
   H  21    0.0248395422
   H  22    0.0248395422
   H  23    0.0248395422
   H  24    0.0258339764
   H  25    0.0258339764
   H  26    0.0258339764


BOND ANGLES
   5    1    6   C2   S3   C3    120.001
   6    2    7   C3   S3   C3    120.001
   5    3    7   C2   N2   C3    119.998
   5    4    8   C2   C3   C3    119.999
   5    4    9   C2   C3   C3    120.001
   5    4   12   C2   C3   HC     59.999
   8    4    9   C3   C3   C3    120.001
   8    4   12   C3   C3   HC     59.999
   9    4   12   C3   C3   HC    179.974
   1    5    3   S3   C2   N2    119.998
   1    5    4   S3   C2   C3    120.001
   3    5    4   N2   C2   C3    120.001
   1    6    2   S3   C3   S3    120.001
   1    6   10   S3   C3   C3    119.999
   1    6   13   S3   C3   HC     59.999
   2    6   10   S3   C3   C3    120.001
   2    6   13   S3   C3   HC    179.974
  10    6   13   C3   C3   HC     59.999
   2    7    3   S3   C3   N2    120.001
   2    7   11   S3   C3   C3    120.001
   2    7   14   S3   C3   HC     60.002
   3    7   11   N2   C3   C3    119.998
   3    7   14   N2   C3   HC    179.974
  11    7   14   C3   C3   HC     59.998
   4    8   15   C3   C3   HC     89.999
   4    8   16   C3   C3   HC    179.974
   4    8   17   C3   C3   HC     90.001
  15    8   16   HC   C3   HC     90.000
  15    8   17   HC   C3   HC    179.974
  16    8   17   HC   C3   HC     90.000
   4    9   18   C3   C3   HC     90.000
   4    9   19   C3   C3   HC    179.974
   4    9   20   C3   C3   HC     90.000
  18    9   19   HC   C3   HC     90.000
  18    9   20   HC   C3   HC    179.974
  19    9   20   HC   C3   HC     90.000
   6   10   21   C3   C3   HC     89.999
   6   10   22   C3   C3   HC    179.974
   6   10   23   C3   C3   HC     90.001
  21   10   22   HC   C3   HC     90.005
  21   10   23   HC   C3   HC    179.974
  22   10   23   HC   C3   HC     89.995
   7   11   24   C3   C3   HC     90.000
   7   11   25   C3   C3   HC    179.974
   7   11   26   C3   C3   HC     90.000
  24   11   25   HC   C3   HC     90.000
  24   11   26   HC   C3   HC    179.974
  25   11   26   HC   C3   HC     90.000


TORSION ANGLES
   6    1    5    3      0.026
   6    1    5    4    179.974
   5    1    6    2      0.026
   5    1    6   10    179.974
   5    1    6   13    179.974
   7    2    6    1      0.026
   7    2    6   10    179.974
   7    2    6   13    180.000
   6    2    7    3      0.026
   6    2    7   11    179.974
   6    2    7   14    179.974
   7    3    5    1      0.026
   7    3    5    4    179.974
   5    3    7    2      0.026
   5    3    7   11    179.974
   5    3    7   14    179.974
   8    4    5    1    179.974
   8    4    5    3      0.026
   9    4    5    1      0.026
   9    4    5    3    179.974
  12    4    5    1    179.974
  12    4    5    3      0.026
   5    4    8   15      0.026
   5    4    8   16      0.026
   5    4    8   17    179.974
   9    4    8   15    179.974
   9    4    8   16    179.974
   9    4    8   17      0.026
  12    4    8   15      0.026
  12    4    8   16      0.026
  12    4    8   17    179.974
   5    4    9   18    179.974
   5    4    9   19    180.000
   5    4    9   20      0.026
   8    4    9   18      0.026
   8    4    9   19    180.000
   8    4    9   20    179.974
  12    4    9   18    180.000
  12    4    9   19    180.000
  12    4    9   20    180.000
   1    6   10   21      0.026
   1    6   10   22    179.974
   1    6   10   23    179.974
   2    6   10   21    179.974
   2    6   10   22      0.026
   2    6   10   23      0.026
  13    6   10   21      0.026
  13    6   10   22    179.974
  13    6   10   23    179.974
   2    7   11   24      0.026
   2    7   11   25    180.000
   2    7   11   26    179.974
   3    7   11   24    179.974
   3    7   11   25    180.000
   3    7   11   26      0.026
  14    7   11   24      0.026
  14    7   11   25    180.000
  14    7   11   26    179.974


CHIRAL ATOMS
  14    7   11   26    179.974
  14    7   11   26    179.974