Sign In Join Free

Products Information

Dimethyl thio-toluene diamine
Dimethyl thio-toluene diamine ID: API-28737
CAS:106264-79-3
Supplier:APIchem

Get a quote


SMILES:S(c1c(N)c(c(N)c(SC)c1)C)C	ChemMol.com
FORMULA: C9H14N2S2
MASS: 214.3509
EXACT MASS: 214.0598405
INTERATOMIC DISTANCES

              S   1      S   2      N   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   S   1    0.0000 
   S   2    3.4641     0.0000 
   N   3    4.0000     2.0000     0.0000 
   N   4    2.0000     4.0000     3.4641     0.0000 
   C   5    2.6457     2.6457     1.7320     1.7321     0.0000 
   C   6    3.0000     1.7320     1.0000     2.6458     1.0000     0.0000 
   C   7    1.7320     2.9999     2.6457     1.0001     1.0000     1.7320 
   C   8    1.0000     2.6457     3.0000     1.7321     1.7320     2.0000 
   C   9    2.6457     1.0000     1.7320     3.0000     1.7320     1.0000 
   C  10    1.7320     1.7320     2.6457     2.6458     2.0000     1.7320 
   C  11    3.4641     3.4641     2.0000     2.0000     1.0001     1.7321 
   C  12    1.0000     3.6055     4.5826     3.0000     3.4641     3.6055 
   C  13    3.6056     1.0001     3.0000     4.5826     3.4641     2.6458 
   H  14    1.8397     1.8397     3.1408     3.1409     2.6200     2.2901 
   H  15    3.8121     3.1995     1.4956     2.5558     1.1766     1.5201 
   H  16    4.0130     4.0130     2.3716     2.3716     1.6200     2.2901 
   H  17    3.1995     3.8121     2.5558     1.4956     1.1767     2.1115 
   H  18    4.3433     1.7732     0.6200     4.0130     2.2900     1.4158 
   H  19    4.3433     2.6200     0.6201     3.5191     1.8397     1.4158 
   H  20    1.7733     4.3433     4.0131     0.6200     2.2901     3.1408 
   H  21    2.6200     4.3433     3.5192     0.6200     1.8397     2.8292 
   H  22    1.1766     4.2047     5.0675     3.0634     3.8121     4.0750 
   H  23    1.6200     3.8242     5.0104     3.6201     4.0130     4.0601 
   H  24    1.1766     3.0148     4.1339     3.0634     3.1995     3.1879 
   H  25    3.0148     1.1766     3.0634     4.1340     3.1995     2.5121 
   H  26    3.8242     1.6200     3.6200     5.0105     4.0130     3.2380 
   H  27    4.2047     1.1767     3.0634     5.0676     3.8121     2.9083 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0000     0.0000 
   C   9    2.0000     1.7320     0.0000 
   C  10    1.7320     1.0000     1.0000     0.0000 
   C  11    1.7321     2.6458     2.6458     3.0000     0.0000 
   C  12    2.6457     1.7320     3.0000     2.0000     4.3589     0.0000 
   C  13    3.6055     3.0000     1.7321     2.0000     4.3590     3.4641 
   H  14    2.2901     1.4158     1.4158     0.6201     3.6201     1.7733 
   H  15    2.1114     2.9083     2.5121     3.0634     0.6200     4.6403 
   H  16    2.2901     3.2380     3.2380     3.6200     0.6200     4.9340 
   H  17    1.5201     2.5121     2.9083     3.0634     0.6200     4.1517 
   H  18    3.1407     3.3533     1.8397     2.8292     2.6200     4.8212 
   H  19    2.8292     3.3533     2.2901     3.1408     1.7732     5.0104 
   H  20    1.4158     1.8397     3.3533     2.8292     2.6200     2.7431 
   H  21    1.4158     2.2901     3.3533     3.1408     1.7732     3.6200 
   H  22    2.9083     2.1114     3.5505     2.5558     4.6403     0.6200 
   H  23    3.2380     2.2901     3.3533     2.3716     4.9341     0.6201 
   H  24    2.5121     1.5200     2.4825     1.4956     4.1517     0.6200 
   H  25    3.1879     2.4825     1.5201     1.4956     4.1518     2.8442 
   H  26    4.0601     3.3533     2.2901     2.3716     4.9340     3.5192 
   H  27    4.0750     3.5505     2.1115     2.5558     4.6403     4.0841 

              C  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   H  14    1.7732     0.0000 
   H  15    4.1518     3.6728     0.0000 
   H  16    4.9340     4.2400     0.8768     0.0000 
   H  17    4.6403     3.6728     1.2399     0.8768     0.0000 
   H  18    2.7431     3.2380     2.1060     2.9788     3.1721     0.0000 
   H  19    3.6201     3.6740     1.1752     2.0000     2.3825     1.0739 
   H  20    4.8213     3.2380     3.1721     2.9788     2.1060     4.5380 
   H  21    5.0105     3.6740     2.3825     2.0000     1.1752     4.1077 
   H  22    4.0841     2.3825     4.9832     5.1842     4.3589     5.3469 
   H  23    3.5191     2.0000     5.1843     5.5189     4.7520     5.1927 
   H  24    2.8442     1.1752     4.3589     4.7520     4.0302     4.3206 
   H  25    0.6200     1.1752     4.0302     4.7520     4.3590     2.9282 
   H  26    0.6200     2.0000     4.7520     5.5188     5.1843     3.3533 
   H  27    0.6200     2.3825     4.3590     5.1843     4.9833     2.6914 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    4.1077     0.0000 
   H  21    3.4641     1.0739     0.0000 
   H  22    5.4575     2.6913     3.6727     0.0000 
   H  23    5.4752     3.3533     4.2400     0.8769     0.0000 
   H  24    4.6037     2.9283     3.6727     1.2399     0.8768     0.0000 
   H  25    3.6728     4.3207     4.6037     3.4641     2.9109     2.2242 
   H  26    4.2400     5.1928     5.4752     4.1309     3.4641     2.9109 
   H  27    3.6728     5.3470     5.4575     4.7041     4.1309     3.4641 

              H  25      H  26      H  27
              ---------------------------------
   H  25    0.0000 
   H  26    0.8768     0.0000 
   H  27    1.2399     0.8768     0.0000 



ATOMIC CHARGES
   S   1   -0.1267255623
   S   2   -0.1267255623
   N   3   -0.3568627310
   N   4   -0.3568627310
   C   5   -0.0070656206
   C   6    0.0428897522
   C   7    0.0428897522
   C   8    0.0296510345
   C   9    0.0296510345
   C  10   -0.0313451876
   C  11   -0.0361552801
   C  12   -0.0133989331
   C  13   -0.0133989331
   H  14    0.0640664383
   H  15    0.0278695097
   H  16    0.0278695097
   H  17    0.0278695097
   H  18    0.1423610309
   H  19    0.1423610309
   H  20    0.1423610309
   H  21    0.1423610309
   H  22    0.0343899795
   H  23    0.0343899795
   H  24    0.0343899795
   H  25    0.0343899795
   H  26    0.0343899795
   H  27    0.0343899795


BOND ANGLES
   8    1   12  Car   S3   C3    120.001
   9    2   13  Car   S3   C3    120.001
   6    3   18  Car  Npl   HC    120.002
   6    3   19  Car  Npl   HC    119.997
  18    3   19   HC  Npl   HC    120.001
   7    4   20  Car  Npl   HC    119.998
   7    4   21  Car  Npl   HC    120.000
  20    4   21   HC  Npl   HC    120.002
   6    5    7  Car  Car  Car    120.001
   6    5   11  Car  Car   C3    120.001
   7    5   11  Car  Car   C3    119.998
   3    6    5  Npl  Car  Car    120.001
   3    6    9  Npl  Car  Car    120.001
   5    6    9  Car  Car  Car    119.999
   4    7    5  Npl  Car  Car    119.998
   4    7    8  Npl  Car  Car    120.001
   5    7    8  Car  Car  Car    120.001
   1    8    7   S3  Car  Car    120.001
   1    8   10   S3  Car  Car    120.001
   7    8   10  Car  Car  Car    119.999
   2    9    6   S3  Car  Car    119.999
   2    9   10   S3  Car  Car    120.001
   6    9   10  Car  Car  Car    120.001
   8   10    9  Car  Car  Car    120.001
   8   10   14  Car  Car   HC    120.002
   9   10   14  Car  Car   HC    119.997
   5   11   15  Car   C3   HC     89.996
   5   11   16  Car   C3   HC    179.974
   5   11   17  Car   C3   HC     90.004
  15   11   16   HC   C3   HC     90.000
  15   11   17   HC   C3   HC    179.974
  16   11   17   HC   C3   HC     90.000
   1   12   22   S3   C3   HC     89.999
   1   12   23   S3   C3   HC    179.974
   1   12   24   S3   C3   HC     90.001
  22   12   23   HC   C3   HC     90.005
  22   12   24   HC   C3   HC    179.974
  23   12   24   HC   C3   HC     89.995
   2   13   25   S3   C3   HC     89.996
   2   13   26   S3   C3   HC    179.974
   2   13   27   S3   C3   HC     90.004
  25   13   26   HC   C3   HC     90.000
  25   13   27   HC   C3   HC    179.974
  26   13   27   HC   C3   HC     90.000


TORSION ANGLES
  12    1    8    7    179.974
  12    1    8   10      0.026
   8    1   12   22    179.974
   8    1   12   23      0.026
   8    1   12   24      0.026
  13    2    9    6    179.974
  13    2    9   10      0.026
   9    2   13   25      0.026
   9    2   13   26      0.026
   9    2   13   27    179.974
  18    3    6    5    179.974
  18    3    6    9      0.026
  19    3    6    5      0.026
  19    3    6    9    179.974
  20    4    7    5    179.974
  20    4    7    8      0.026
  21    4    7    5      0.026
  21    4    7    8    179.974
   7    5    6    3    179.974
   7    5    6    9      0.026
  11    5    6    3      0.026
  11    5    6    9    179.974
   6    5    7    4    179.974
   6    5    7    8      0.026
  11    5    7    4      0.026
  11    5    7    8    179.974
   6    5   11   15      0.026
   6    5   11   16      0.026
   6    5   11   17    179.974
   7    5   11   15    179.974
   7    5   11   16    179.974
   7    5   11   17      0.026
   3    6    9    2      0.026
   3    6    9   10    179.974
   5    6    9    2    179.974
   5    6    9   10      0.026
   4    7    8    1      0.026
   4    7    8   10    179.974
   5    7    8    1    179.974
   5    7    8   10      0.026
   1    8   10    9    179.974
   1    8   10   14      0.026
   7    8   10    9      0.026
   7    8   10   14    179.974
   2    9   10    8    179.974
   2    9   10   14      0.026
   6    9   10    8      0.026
   6    9   10   14    179.974