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1-phenyl-2H-tetrazole-5-thione
1-phenyl-2H-tetrazole-5-thione ID: AN-24107
CAS:86-93-1
Supplier:AN PharmaTech Co Ltd

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SMILES:S=c1n([nH]nn1)c1ccccc1	690730
FORMULA: C7H6N4S
MASS: 178.2143
EXACT MASS: 178.0313172
INTERATOMIC DISTANCES

              S   1      N   2      N   3      N   4      N   5      C   6
              ------------------------------------------------------------------
   S   1    0.0000 
   N   2    1.7820     0.0000 
   N   3    2.5876     1.0000     0.0000 
   N   4    1.7820     1.6180     1.6180     0.0000 
   N   5    2.5876     1.6180     0.9999     1.0000     0.0000 
   C   6    2.1756     1.0000     1.7820     2.5876     2.5876     0.0000 
   C   7    1.9908     1.7321     2.6767     3.0608     3.3317     1.0001 
   C   8    3.1718     1.7320     2.0886     3.3317     3.0608     1.0000 
   C   9    1.0000     1.0000     1.6180     0.9999     1.6180     1.7820 
   C  10    2.9191     2.6458     3.5129     4.0554     4.2636     1.7321 
   C  11    3.8234     2.6457     3.0883     4.2636     4.0553     1.7320 
   C  12    3.7214     3.0000     3.6779     4.5663     4.5663     2.0000 
   H  13    1.5116     1.8397     2.8379     2.8743     3.3268     1.4158 
   H  14    3.4874     1.8396     1.8744     3.3268     2.8743     1.4157 
   H  15    3.1610     1.4537     0.6200     2.2160     1.4537     1.9763 
   H  16    3.1094     3.1408     4.0544     4.4416     4.7469     2.2901 
   H  17    4.4210     3.1407     3.4493     4.7469     4.4415     2.2900 
   H  18    4.2777     3.6200     4.2849     5.1830     5.1830     2.6200 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7321     0.0000 
   C   9    2.0886     2.6767     0.0000 
   C  10    1.0000     2.0000     3.0883     0.0000 
   C  11    2.0000     1.0000     3.5129     1.7321     0.0000 
   C  12    1.7321     1.7320     3.6779     1.0001     1.0000     0.0000 
   H  13    0.6200     2.2901     1.8744     1.4158     2.6200     2.2901 
   H  14    2.2901     0.6200     2.8378     2.6200     1.4158     2.2900 
   H  15    2.9538     1.9696     2.2160     3.6766     2.9448     3.6729 
   H  16    1.4158     2.6200     3.4493     0.6200     2.2901     1.4158 
   H  17    2.6200     1.4158     4.0543     2.2901     0.6200     1.4157 
   H  18    2.2901     2.2901     4.2849     1.4158     1.4158     0.6200 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    2.8059     0.0000 
   H  15    3.2196     1.5862     0.0000 
   H  16    1.6200     3.2400     4.2578     0.0000 
   H  17    3.2400     1.6200     3.2062     2.8059     0.0000 
   H  18    2.8059     2.8059     4.2528     1.6200     1.6199     0.0000 




ATOMIC CHARGES
   S   1   -0.0074702425
   N   2   -0.2121761832
   N   3   -0.1918101386
   N   4   -0.1022705520
   N   5   -0.0492870441
   C   6    0.0676976916
   C   7   -0.0361925036
   C   8   -0.0361925036
   C   9    0.2229848679
   C  10   -0.0597518036
   C  11   -0.0597518036
   C  12   -0.0616308472
   H  13    0.0638711639
   H  14    0.0638711639
   H  15    0.2127043145
   H  16    0.0618223495
   H  17    0.0618223495
   H  18    0.0617597213


BOND ANGLES
   3    2    6  Nar  Nar  Car    126.001
   3    2    9  Nar  Nar  Car    107.997
   6    2    9  Car  Nar  Car    126.001
   2    3    5  Nar  Nar  Nar    108.001
   2    3   15  Nar  Nar   HC    125.999
   5    3   15  Nar  Nar   HC    126.000
   5    4    9  Nar  Nar  Car    108.000
   3    5    4  Nar  Nar  Nar    108.000
   2    6    7  Nar  Car  Car    119.998
   2    6    8  Nar  Car  Car    120.001
   7    6    8  Car  Car  Car    120.001
   6    7   10  Car  Car  Car    119.998
   6    7   13  Car  Car   HC    120.000
  10    7   13  Car  Car   HC    120.002
   6    8   11  Car  Car  Car    120.001
   6    8   14  Car  Car   HC    119.998
  11    8   14  Car  Car   HC    120.002
   1    9    2   S2  Car  Nar    126.000
   1    9    4   S2  Car  Nar    125.998
   2    9    4  Nar  Car  Nar    108.001
   7   10   12  Car  Car  Car    119.998
   7   10   16  Car  Car   HC    120.002
  12   10   16  Car  Car   HC    120.000
   8   11   12  Car  Car  Car    120.001
   8   11   17  Car  Car   HC    120.002
  12   11   17  Car  Car   HC    119.998
  10   12   11  Car  Car  Car    120.001
  10   12   18  Car  Car   HC    119.998
  11   12   18  Car  Car   HC    120.001


TORSION ANGLES
   6    2    3    5    179.974
   6    2    3   15      0.026
   9    2    3    5      0.026
   9    2    3   15    179.974
   3    2    6    7    179.974
   3    2    6    8      0.026
   9    2    6    7      0.026
   9    2    6    8    179.974
   3    2    9    1    179.974
   3    2    9    4      0.026
   6    2    9    1      0.026
   6    2    9    4    179.974
   2    3    5    4      0.026
  15    3    5    4    179.974
   9    4    5    3      0.026
   5    4    9    1    179.974
   5    4    9    2      0.026
   2    6    7   10    179.974
   2    6    7   13      0.026
   8    6    7   10      0.026
   8    6    7   13    179.974
   2    6    8   11    179.974
   2    6    8   14      0.026
   7    6    8   11      0.026
   7    6    8   14    179.974
   6    7   10   12      0.026
   6    7   10   16    179.974
  13    7   10   12    179.974
  13    7   10   16      0.026
   6    8   11   12      0.026
   6    8   11   17    179.974
  14    8   11   12    179.974
  14    8   11   17      0.026
   7   10   12   11      0.026
   7   10   12   18    179.974
  16   10   12   11    179.974
  16   10   12   18      0.026
   8   11   12   10      0.026
   8   11   12   18    179.974
  17   11   12   10    179.974
  17   11   12   18      0.026