Sign In Join Free

Products Information

heptane-1-thiol
heptane-1-thiol ID: AN-49600
CAS:1639-09-4
Supplier:AN PharmaTech Co Ltd

Get a quote


SMILES:SCCCCCCC	15422
FORMULA: C7H16S
MASS: 132.2669
EXACT MASS: 132.0972715
INTERATOMIC DISTANCES

              S   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   S   1    0.0000 
   C   2    3.4641     0.0000 
   C   3    2.6458     1.0000     0.0000 
   C   4    4.3590     1.0001     1.7321     0.0000 
   C   5    1.7321     1.7320     1.0000     2.6458     0.0000 
   C   6    5.1962     1.7321     2.6458     1.0000     3.4641     0.0000 
   C   7    1.0001     2.6457     1.7320     3.4641     1.0000     4.3589 
   C   8    6.0828     2.6458     3.4641     1.7320     4.3589     1.0000 
   H   9    3.8918     0.6200     1.5968     1.0812     2.1829     1.4155 
   H  10    3.1022     0.6199     1.0812     1.5968     1.4155     2.1829 
   H  11    2.4060     1.5967     0.6199     2.1829     1.0812     3.1512 
   H  12    3.1512     1.0812     0.6199     1.4156     1.5967     2.4060 
   H  13    4.0507     1.0812     1.4155     0.6200     2.4059     1.5968 
   H  14    4.8282     1.5968     2.1829     0.6199     3.1512     1.0812 
   H  15    2.1829     1.4155     1.0812     2.4060     0.6199     3.1022 
   H  16    1.4156     2.1828     1.5967     3.1512     0.6199     3.8917 
   H  17    5.6148     2.1829     3.1512     1.5967     3.8917     0.6199 
   H  18    4.8211     1.4156     2.4060     1.0812     3.1022     0.6199 
   H  19    1.0812     3.1512     2.1829     3.8918     1.5968     4.8282 
   H  20    1.5968     2.4059     1.4155     3.1022     1.0812     4.0507 
   H  21    5.8449     2.5121     3.1995     1.5200     4.1517     1.1766 
   H  22    6.6486     3.2380     4.0130     2.2900     4.9339     1.6199 
   H  23    6.3723     2.9083     3.8121     2.1114     4.6402     1.1766 
   H  24    0.6200     4.0130     3.1408     4.8708     2.2901     5.7415 

              C   7      C   8      H   9      H  10      H  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    5.1961     0.0000 
   H   9    3.1512     2.4059     0.0000 
   H  10    2.4059     3.1512     0.7971     0.0000 
   H  11    1.4155     3.8917     2.2063     1.6887     0.0000 
   H  12    2.1828     3.1022     1.6888     1.4514     0.7970     0.0000 
   H  13    3.1021     2.1829     1.4514     1.6887     1.7320     0.9350 
   H  14    3.8917     1.4155     1.6887     2.2063     2.5291     1.7321 
   H  15    1.5967     4.0507     1.7321     0.9350     1.4514     1.6887 
   H  16    1.0812     4.8281     2.5291     1.7320     1.6887     2.2062 
   H  17    4.8281     1.0812     1.7320     2.5291     3.6917     2.9752 
   H  18    4.0507     1.5967     0.9350     1.7321     2.9752     2.3121 
   H  19    0.6200     5.6148     3.6918     2.9752     1.7321     2.5291 
   H  20    0.6199     4.8210     2.9752     2.3120     0.9350     1.7320 
   H  21    4.9155     0.6200     2.4199     3.0828     3.5531     2.7563 
   H  22    5.7414     0.6200     3.0231     3.7599     4.4026     3.6063 
   H  23    5.5322     0.6200     2.5474     3.3355     4.2935     3.5240 
   H  24    1.4158     6.6018     4.4691     3.6870     2.8161     3.5955 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    0.7971     0.0000 
   H  15    2.3120     2.9752     0.0000 
   H  16    2.9752     3.6917     0.7970     0.0000 
   H  17    2.2063     1.6887     3.4641     4.2611     0.0000 
   H  18    1.6888     1.4514     2.6671     3.4641     0.7970     0.0000 
   H  19    3.4641     4.2612     2.2063     1.6888     5.3282     4.5665 
   H  20    2.6670     3.4641     1.6887     1.4514     4.5664     3.8190 
   H  21    1.8217     1.0254     3.9245     4.6701     1.5200     1.7879 
   H  22    2.6726     1.8777     4.6496     5.4200     1.6309     2.2127 
   H  23    2.6420     1.9300     4.2642     5.0576     0.8924     1.6343 
   H  24    4.5177     5.3074     2.7806     2.0285     6.1816     5.3920 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    0.7971     0.0000 
   H  21    5.2851     4.4880     0.0000 
   H  22    6.1338     5.3370     0.8768     0.0000 
   H  23    5.9908     5.2069     1.2399     0.8768     0.0000 
   H  24    1.2045     1.9203     6.3310     7.1535     6.9178     0.0000 




ATOMIC CHARGES
   S   1   -0.1782516722
   C   2   -0.0530409078
   C   3   -0.0523242175
   C   4   -0.0533055620
   C   5   -0.0442350618
   C   6   -0.0559109589
   C   7   -0.0093163677
   C   8   -0.0652762791
   H   9    0.0265286515
   H  10    0.0265286515
   H  11    0.0265527137
   H  12    0.0265527137
   H  13    0.0265200502
   H  14    0.0265200502
   H  15    0.0273034102
   H  16    0.0273034102
   H  17    0.0262646413
   H  18    0.0262646413
   H  19    0.0373786133
   H  20    0.0373786133
   H  21    0.0229775121
   H  22    0.0229775121
   H  23    0.0229775121
   H  24    0.1016323301


BOND ANGLES
   7    1   24   C3   S3   HC    120.000
   3    2    4   C3   C3   C3    120.001
   3    2    9   C3   C3   HC    160.009
   3    2   10   C3   C3   HC     80.000
   4    2    9   C3   C3   HC     79.990
   4    2   10   C3   C3   HC    159.999
   9    2   10   HC   C3   HC     80.009
   2    3    5   C3   C3   C3    119.999
   2    3   11   C3   C3   HC    160.002
   2    3   12   C3   C3   HC     80.000
   5    3   11   C3   C3   HC     80.000
   5    3   12   C3   C3   HC    160.002
  11    3   12   HC   C3   HC     80.002
   2    4    6   C3   C3   C3    120.001
   2    4   13   C3   C3   HC     79.990
   2    4   14   C3   C3   HC    159.999
   6    4   13   C3   C3   HC    160.009
   6    4   14   C3   C3   HC     80.000
  13    4   14   HC   C3   HC     80.009
   3    5    7   C3   C3   C3    119.999
   3    5   15   C3   C3   HC     80.000
   3    5   16   C3   C3   HC    160.002
   7    5   15   C3   C3   HC    160.002
   7    5   16   C3   C3   HC     80.000
  15    5   16   HC   C3   HC     80.002
   4    6    8   C3   C3   C3    119.999
   4    6   17   C3   C3   HC    160.002
   4    6   18   C3   C3   HC     80.000
   8    6   17   C3   C3   HC     80.000
   8    6   18   C3   C3   HC    160.002
  17    6   18   HC   C3   HC     80.002
   1    7    5   S3   C3   C3    120.001
   1    7   19   S3   C3   HC     79.990
   1    7   20   S3   C3   HC    159.999
   5    7   19   C3   C3   HC    160.009
   5    7   20   C3   C3   HC     80.000
  19    7   20   HC   C3   HC     80.009
   6    8   21   C3   C3   HC     89.999
   6    8   22   C3   C3   HC    179.974
   6    8   23   C3   C3   HC     90.001
  21    8   22   HC   C3   HC     90.000
  21    8   23   HC   C3   HC    179.974
  22    8   23   HC   C3   HC     90.000


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