Sign In Join Free

Products Information

4-tert-Butylthiophenol
4-tert-Butylthiophenol ID: API-45657
CAS:2396-68-1
Supplier:APIchem

Get a quote


SMILES:Sc1ccc(C(C)(C)C)cc1	ChemMol.com
FORMULA: C10H14S
MASS: 166.2832
EXACT MASS: 166.0816214
INTERATOMIC DISTANCES

              S   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   S   1    0.0000 
   C   2    4.0000     0.0000 
   C   3    3.0000     1.0000     0.0000 
   C   4    5.0000     1.0000     2.0000     0.0000 
   C   5    4.1231     1.0000     1.4142     1.4142     0.0000 
   C   6    4.1231     1.0000     1.4142     1.4142     2.0000     0.0000 
   C   7    2.6457     1.7320     1.0000     2.6457     2.3942     1.5060 
   C   8    2.6457     1.7320     1.0000     2.6457     1.5060     2.3942 
   C   9    1.7320     2.6457     1.7320     3.6055     3.1196     2.5036 
   C  10    1.7320     2.6457     1.7320     3.6055     2.5036     3.1196 
   C  11    1.0000     3.0000     2.0000     4.0000     3.1623     3.1623 
   H  12    5.0383     1.1766     2.0939     0.6200     1.0698     1.9038 
   H  13    5.6200     1.6200     2.6200     0.6200     1.9038     1.9038 
   H  14    3.5248     1.1766     1.0698     1.9038     0.6200     2.0939 
   H  15    4.3156     1.6200     1.9038     1.9038     0.6200     2.6200 
   H  16    4.7270     1.1766     1.9038     1.0698     0.6200     2.0939 
   H  17    4.7270     1.1766     1.9038     1.0698     2.0939     0.6200 
   H  18    4.3156     1.6200     1.9038     1.9038     2.6200     0.6200 
   H  19    3.5248     1.1766     1.0698     1.9038     2.0939     0.6200 
   H  20    5.0383     1.1766     2.0939     0.6200     1.9038     1.0698 
   H  21    3.1408     1.8397     1.4158     2.6009     2.6815     1.2564 
   H  22    3.1408     1.8397     1.4158     2.6009     1.2564     2.6815 
   H  23    1.8397     3.1408     2.2901     4.0601     3.6974     2.8388 
   H  24    1.8397     3.1408     2.2901     4.0601     2.8388     3.6974 
   H  25    0.6200     4.3433     3.3533     5.3371     4.5758     4.3348 

              C   7      C   8      C   9      C  10      C  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7320     0.0000 
   C   9    1.0000     2.0000     0.0000 
   C  10    2.0000     1.0000     1.7320     0.0000 
   C  11    1.7320     1.7320     1.0000     1.0000     0.0000 
   H  12    2.9083     2.5121     3.8024     3.5086     4.0478     0.0000 
   H  13    3.2380     3.2380     4.2100     4.2100     4.6200     0.8768 
   H  14    2.0631     0.8901     2.6488     1.8848     2.5815     1.6640 
   H  15    2.9035     1.6788     3.5256     2.6112     3.4095     1.4142 
   H  16    2.8242     2.1242     3.6354     3.1229     3.7556     0.5374 
   H  17    2.1242     2.8242     3.1229     3.6354     3.7556     1.6640 
   H  18    1.6788     2.9035     2.6112     3.5256     3.4095     2.4531 
   H  19    0.8901     2.0631     1.8848     2.6488     2.5815     2.2910 
   H  20    2.5121     2.9083     3.5086     3.8024     4.0478     1.2400 
   H  21    0.6201     2.2901     1.4158     2.6200     2.2901     2.9814 
   H  22    2.2901     0.6201     2.6200     1.4158     2.2901     2.3258 
   H  23    1.4158     2.6200     0.6201     2.2901     1.4158     4.3138 
   H  24    2.6200     1.4158     2.2901     0.6201     1.4158     3.8896 
   H  25    2.8292     3.1407     1.8397     2.2900     1.4158     5.4346 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    2.4531     0.0000 
   H  15    2.2910     0.8768     0.0000 
   H  16    1.4142     1.2400     0.8768     0.0000 
   H  17    1.4142     2.3532     2.6924     2.0000     0.0000 
   H  18    2.2910     2.6924     3.2400     2.6924     0.8768     0.0000 
   H  19    2.4531     2.0000     2.6924     2.3532     1.2400     0.8768 
   H  20    0.8768     2.2910     2.4531     1.6640     0.5374     1.4142 
   H  21    3.1408     2.4697     3.2488     3.0084     1.8543     1.2096 
   H  22    3.1408     0.6981     1.2096     1.8543     3.0084     3.2488 
   H  23    4.6469     3.2512     4.1273     4.1880     3.4536     2.8184 
   H  24    4.6469     2.2268     2.8184     3.4536     4.1880     4.1273 
   H  25    5.9543     3.9973     4.8196     5.1640     4.9517     4.4440 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    1.6640     0.0000 
   H  21    0.6981     2.3258     0.0000 
   H  22    2.4697     2.9814     2.8060     0.0000 
   H  23    2.2268     3.8896     1.6200     3.2401     0.0000 
   H  24    3.2512     4.3138     3.2401     1.6200     2.8060     0.0000 
   H  25    3.7189     5.3107     3.2380     3.6739     1.7321     2.4522 

              H  25
              -----------
   H  25    0.0000 



ATOMIC CHARGES
   S   1   -0.1426103086
   C   2   -0.0126705392
   C   3   -0.0419102212
   C   4   -0.0560435751
   C   5   -0.0560435751
   C   6   -0.0560435751
   C   7   -0.0570347478
   C   8   -0.0570347478
   C   9   -0.0482849504
   C  10   -0.0482849504
   C  11    0.0047551376
   H  12    0.0238039167
   H  13    0.0238039167
   H  14    0.0238039167
   H  15    0.0238039167
   H  16    0.0238039167
   H  17    0.0238039167
   H  18    0.0238039167
   H  19    0.0238039167
   H  20    0.0238039167
   H  21    0.0620791419
   H  22    0.0620791419
   H  23    0.0628527637
   H  24    0.0628527637
   H  25    0.1071069911


BOND ANGLES
  11    1   25  Car   S3   HC    120.002
   3    2    4  Car   C3   C3    179.974
   3    2    5  Car   C3   C3     90.000
   3    2    6  Car   C3   C3     90.000
   4    2    5   C3   C3   C3     90.000
   4    2    6   C3   C3   C3     90.000
   5    2    6   C3   C3   C3    179.974
   2    3    7   C3  Car  Car    120.001
   2    3    8   C3  Car  Car    120.001
   7    3    8  Car  Car  Car    119.999
   2    4   12   C3   C3   HC     90.000
   2    4   13   C3   C3   HC    179.974
   2    4   20   C3   C3   HC     90.000
  12    4   13   HC   C3   HC     90.000
  12    4   20   HC   C3   HC    179.974
  13    4   20   HC   C3   HC     90.000
   2    5   14   C3   C3   HC     90.000
   2    5   15   C3   C3   HC    179.974
   2    5   16   C3   C3   HC     90.000
  14    5   15   HC   C3   HC     90.000
  14    5   16   HC   C3   HC    179.974
  15    5   16   HC   C3   HC     90.000
   2    6   17   C3   C3   HC     90.000
   2    6   18   C3   C3   HC    179.974
   2    6   19   C3   C3   HC     90.000
  17    6   18   HC   C3   HC     90.000
  17    6   19   HC   C3   HC    179.974
  18    6   19   HC   C3   HC     90.000
   3    7    9  Car  Car  Car    120.001
   3    7   21  Car  Car   HC    120.002
   9    7   21  Car  Car   HC    119.997
   3    8   10  Car  Car  Car    120.001
   3    8   22  Car  Car   HC    120.002
  10    8   22  Car  Car   HC    119.997
   7    9   11  Car  Car  Car    120.001
   7    9   23  Car  Car   HC    119.997
  11    9   23  Car  Car   HC    120.002
   8   10   11  Car  Car  Car    120.001
   8   10   24  Car  Car   HC    119.997
  11   10   24  Car  Car   HC    120.002
   1   11    9   S3  Car  Car    120.001
   1   11   10   S3  Car  Car    120.001
   9   11   10  Car  Car  Car    119.999


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