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5-Heptyl-1,3,4-oxadiazole-2(3H)-thione
5-Heptyl-1,3,4-oxadiazole-2(3H)-thione ID: API-33347
CAS:66473-10-7
Supplier:APIchem

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SMILES:S=c1oc(n[nH]1)CCCCCCC	ChemMol.com
FORMULA: C9H16N2OS
MASS: 200.3011
EXACT MASS: 200.0983341
INTERATOMIC DISTANCES

              S   1      O   2      N   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   S   1    0.0000 
   O   2    1.7821     0.0000 
   N   3    2.5876     1.6180     0.0000 
   N   4    1.7820     1.6181     1.0000     0.0000 
   C   5    4.8529     3.0882     3.5128     4.2636     0.0000 
   C   6    5.3865     3.7046     4.3965     5.0580     1.0000     0.0000 
   C   7    3.8542     2.0885     2.6767     3.3317     1.0000     1.7321 
   C   8    6.3805     4.6797     5.2445     5.9717     1.7321     1.0000 
   C   9    3.5202     1.7820     1.7820     2.5877     1.7320     2.6457 
   C  10    7.0125     5.3932     6.1233     6.7872     2.6458     1.7321 
   C  11    2.5876     1.0000     1.0000     1.6181     2.6457     3.4641 
   C  12    7.9919     6.3452     6.9764     7.6905     3.4642     2.6458 
   C  13    1.0000     1.0000     1.6180     1.0000     4.0553     4.7031 
   H  14    5.4477     3.6736     3.9512     4.7633     0.6200     1.0812 
   H  15    4.8127     3.0311     3.1646     4.0032     0.6199     1.5967 
   H  16    4.8416     3.2124     4.0756     4.6503     1.0812     0.6200 
   H  17    5.5980     4.0010     4.8569     5.4471     1.5968     0.6200 
   H  18    3.2652     1.5290     2.4138     2.9195     1.5967     2.1829 
   H  19    3.9745     2.2946     3.1692     3.7158     1.0813     1.4156 
   H  20    6.9439     5.2190     5.6707     6.4461     2.1829     1.5967 
   H  21    6.2402     4.4909     4.8783     5.6680     1.4156     1.0812 
   H  22    4.1399     2.3986     2.2510     3.1347     1.4155     2.4059 
   H  23    3.6583     2.0508     1.4934     2.4337     2.1828     3.1512 
   H  24    6.4977     4.9296     5.7789     6.3819     2.4060     1.4156 
   H  25    7.2717     5.7229     6.5677     7.1788     3.1513     2.1829 
   H  26    8.1318     6.5471     7.2992     7.9605     3.8122     2.9083 
   H  27    8.6015     6.9423     7.5235     8.2618     4.0131     3.2380 
   H  28    7.8982     6.1990     6.6955     7.4624     3.1996     2.5121 
   H  29    1.9763     2.2160     1.4537     0.6200     4.8590     5.6699 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.6458     0.0000 
   C   9    1.0000     3.4641     0.0000 
   C  10    3.4642     1.0001     4.3589     0.0000 
   C  11    1.7320     4.3589     1.0000     5.1962     0.0000 
   C  12    4.3590     1.7321     5.1962     1.0000     6.0828     0.0000 
   C  13    3.0608     5.6742     2.5876     6.3930     1.6180     7.3449 
   H  14    1.5967     1.4156     2.1828     2.4060     3.1511     3.1022 
   H  15    1.0813     2.1828     1.4156     3.1512     2.4059     3.8917 
   H  16    1.4156     1.5967     2.4059     2.1829     3.1021     3.1512 
   H  17    2.1829     1.0813     3.1512     1.4156     3.8917     2.4059 
   H  18    0.6200     3.1513     1.0813     3.8918     1.4155     4.8282 
   H  19    0.6200     2.4060     1.5968     3.1022     2.1828     4.0507 
   H  20    3.1513     0.6200     3.8917     1.0813     4.8281     1.4156 
   H  21    2.4059     0.6199     3.1021     1.5968     4.0506     2.1829 
   H  22    1.0813     3.1021     0.6200     4.0507     1.5967     4.8211 
   H  23    1.5967     3.8917     0.6199     4.8282     1.0812     5.6148 
   H  24    3.1022     1.0813     4.0507     0.6200     4.8211     1.5967 
   H  25    3.8918     1.5968     4.8282     0.6200     5.6148     1.0813 
   H  26    4.6403     2.1115     5.5323     1.1766     6.3722     0.6200 
   H  27    4.9341     2.2901     5.7415     1.6200     6.6486     0.6200 
   H  28    4.1518     1.5201     4.9156     1.1766     5.8449     0.6200 
   H  29    3.9407     6.5749     3.1610     7.4005     2.2160     8.2975 

              C  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   H  14    4.6240     0.0000 
   H  15    3.9388     0.7970     0.0000 
   H  16    4.2116     1.4515     1.6888     0.0000 
   H  17    4.9985     1.6889     2.2063     0.7971     0.0000 
   H  18    2.5233     2.2064     1.6889     1.7321     2.5292     0.0000 
   H  19    3.2945     1.6889     1.4516     0.9350     1.7321     0.7971 
   H  20    6.2058     1.7321     2.5291     2.2064     1.6889     3.6918 
   H  21    5.4666     0.9350     1.7320     1.6888     1.4515     2.9753 
   H  22    3.2017     1.7320     0.9350     2.3121     2.9753     1.4516 
   H  23    2.6728     2.5291     1.7321     2.9752     3.6918     1.6888 
   H  24    5.9252     2.3122     2.9753     1.7321     0.9350     3.4642 
   H  25    6.7169     2.9754     3.6918     2.5291     1.7321     4.2612 
   H  26    7.5454     3.5240     4.2935     3.3355     2.5475     5.0577 
   H  27    7.9410     3.6064     4.4026     3.7599     3.0231     5.4202 
   H  28    7.1924     2.7564     3.5532     3.0828     2.4200     4.6702 
   H  29    1.4537     5.3433     4.5721     5.2688     6.0654     3.5386 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    2.9753     0.0000 
   H  21    2.3121     0.7971     0.0000 
   H  22    1.6889     3.4641     2.6670     0.0000 
   H  23    2.2063     4.2612     3.4641     0.7971     0.0000 
   H  24    2.6671     1.4516     1.6889     3.8190     4.5665     0.0000 
   H  25    3.4642     1.6889     2.2064     4.5665     5.3283     0.7971 
   H  26    4.2642     1.9301     2.6420     5.2069     5.9907     1.6343 
   H  27    4.6497     1.8778     2.6727     5.3371     6.1339     2.2128 
   H  28    3.9246     1.0255     1.8217     4.4881     5.2851     1.7880 
   H  29    4.3346     7.0392     6.2563     3.6813     2.9437     6.9999 

              H  25      H  26      H  27      H  28      H  29
              -------------------------------------------------------
   H  25    0.0000 
   H  26    0.8924     0.0000 
   H  27    1.6309     0.8768     0.0000 
   H  28    1.5201     1.2400     0.8768     0.0000 
   H  29    7.7967     8.5747     8.8647     8.0585     0.0000 



ATOMIC CHARGES
   S   1    0.0106724259
   O   2   -0.4164555488
   N   3   -0.1369196626
   N   4   -0.2371086201
   C   5   -0.0526133167
   C   6   -0.0530540655
   C   7   -0.0446183812
   C   8   -0.0533057522
   C   9    0.0255000955
   C  10   -0.0559109597
   C  11    0.2159708647
   C  12   -0.0652762791
   C  13    0.2638349482
   H  14    0.0265396065
   H  15    0.0265396065
   H  16    0.0265284681
   H  17    0.0265284681
   H  18    0.0269863479
   H  19    0.0269863479
   H  20    0.0265200495
   H  21    0.0265200495
   H  22    0.0360146469
   H  23    0.0360146469
   H  24    0.0262646413
   H  25    0.0262646413
   H  26    0.0229775121
   H  27    0.0229775121
   H  28    0.0229775121
   H  29    0.1926441948


BOND ANGLES
  11    2   13  Car   O2  Car    107.998
   4    3   11  Nar  Nar  Car    108.003
   3    4   13  Nar  Nar  Car    107.997
   3    4   29  Nar  Nar   HC    126.001
  13    4   29  Car  Nar   HC    126.001
   6    5    7   C3   C3   C3    120.002
   6    5   14   C3   C3   HC     79.997
   6    5   15   C3   C3   HC    159.990
   7    5   14   C3   C3   HC    160.001
   7    5   15   C3   C3   HC     80.008
  14    5   15   HC   C3   HC     79.994
   5    6    8   C3   C3   C3    120.002
   5    6   16   C3   C3   HC     79.997
   5    6   17   C3   C3   HC    159.997
   8    6   16   C3   C3   HC    160.001
   8    6   17   C3   C3   HC     80.001
  16    6   17   HC   C3   HC     80.000
   5    7    9   C3   C3   C3    119.994
   5    7   18   C3   C3   HC    160.001
   5    7   19   C3   C3   HC     80.001
   9    7   18   C3   C3   HC     80.004
   9    7   19   C3   C3   HC    160.004
  18    7   19   HC   C3   HC     80.000
   6    8   10   C3   C3   C3    119.997
   6    8   20   C3   C3   HC    160.001
   6    8   21   C3   C3   HC     79.995
  10    8   20   C3   C3   HC     80.002
  10    8   21   C3   C3   HC    160.009
  20    8   21   HC   C3   HC     80.007
   7    9   11   C3   C3  Car    119.994
   7    9   22   C3   C3   HC     80.004
   7    9   23   C3   C3   HC    160.011
  11    9   22  Car   C3   HC    160.001
  11    9   23  Car   C3   HC     79.995
  22    9   23   HC   C3   HC     80.007
   8   10   12   C3   C3   C3    119.997
   8   10   24   C3   C3   HC     80.002
   8   10   25   C3   C3   HC    160.002
  12   10   24   C3   C3   HC    160.001
  12   10   25   C3   C3   HC     80.001
  24   10   25   HC   C3   HC     80.000
   2   11    3   O2  Car  Nar    107.998
   2   11    9   O2  Car   C3    126.001
   3   11    9  Nar  Car   C3    126.000
  10   12   26   C3   C3   HC     89.996
  10   12   27   C3   C3   HC    179.974
  10   12   28   C3   C3   HC     90.004
  26   12   27   HC   C3   HC     90.000
  26   12   28   HC   C3   HC    179.974
  27   12   28   HC   C3   HC     90.000
   1   13    2   S2  Car   O2    125.997
   1   13    4   S2  Car  Nar    126.000
   2   13    4   O2  Car  Nar    108.003


TORSION ANGLES
  13    2   11    3      0.026
  13    2   11    9    179.974
  11    2   13    1    179.974
  11    2   13    4      0.026
  11    3    4   13      0.026
  11    3    4   29    179.974
   4    3   11    2      0.026
   4    3   11    9    179.974
   3    4   13    1    179.974
   3    4   13    2      0.026
  29    4   13    1      0.026
  29    4   13    2    179.974
   7    5    6    8    179.974
   7    5    6   16      0.026
   7    5    6   17      0.026
  14    5    6    8      0.026
  14    5    6   16    179.974
  14    5    6   17    179.974
  15    5    6    8      0.026
  15    5    6   16    179.974
  15    5    6   17    179.974
   6    5    7    9    179.974
   6    5    7   18      0.026
   6    5    7   19      0.026
  14    5    7    9      0.026
  14    5    7   18    179.974
  14    5    7   19    179.974
  15    5    7    9      0.026
  15    5    7   18    179.974
  15    5    7   19    179.974
   5    6    8   10    179.974
   5    6    8   20      0.026
   5    6    8   21      0.026
  16    6    8   10      0.026
  16    6    8   20    179.974
  16    6    8   21    179.974
  17    6    8   10      0.026
  17    6    8   20    179.974
  17    6    8   21    179.974
   5    7    9   11    179.974
   5    7    9   22      0.026
   5    7    9   23      0.026
  18    7    9   11      0.026
  18    7    9   22    179.974
  18    7    9   23    179.974
  19    7    9   11      0.026
  19    7    9   22    179.974
  19    7    9   23    179.974
   6    8   10   12    179.974
   6    8   10   24      0.026
   6    8   10   25      0.026
  20    8   10   12      0.026
  20    8   10   24    179.974
  20    8   10   25    179.974
  21    8   10   12      0.026
  21    8   10   24    179.974
  21    8   10   25    179.974
   7    9   11    2      0.026
   7    9   11    3    179.974
  22    9   11    2    179.974
  22    9   11    3      0.026
  23    9   11    2    179.974
  23    9   11    3      0.026
   8   10   12   26    179.974
   8   10   12   27    179.974
   8   10   12   28      0.026
  24   10   12   26      0.026
  24   10   12   27      0.026
  24   10   12   28    179.974
  25   10   12   26      0.026
  25   10   12   27      0.026
  25   10   12   28    179.974