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1-tert-butyl-4-phenylsulfanyl-benzene
1-tert-butyl-4-phenylsulfanyl-benzene ID: AN-35637
CAS:85609-03-6
Supplier:AN PharmaTech Co Ltd

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SMILES:S(c1ccc(C(C)(C)C)cc1)c1ccccc1	11413822
FORMULA: C16H18S
MASS: 242.3791
EXACT MASS: 242.1129216
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    2.6458     1.7321     1.0001     2.6458     2.3942     1.5060 
   C   8    2.6457     1.7320     1.0000     2.6457     1.5060     2.3942 
   C   9    1.7321     2.6458     1.7321     3.6056     3.1197     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 
   C  12    1.0001     4.5826     3.6056     5.5678     4.8716     4.5020 
   C  13    1.7321     4.3589     3.4641     5.2915     4.8440     4.0664 
   C  14    1.7321     5.5678     4.5826     6.5574     5.8080     5.5016 
   C  15    2.6458     5.1962     4.3589     6.0828     5.7616     4.7753 
   C  16    2.6458     6.2450     5.2915     7.2111     6.5928     6.0445 
   C  17    3.0000     6.0828     5.1962     7.0000     6.5724     5.7275 
   H  18    4.7270     1.1766     1.9038     1.0698     2.0939     0.6200 
   H  19    4.3156     1.6200     1.9038     1.9038     2.6200     0.6200 
   H  20    3.5248     1.1766     1.0698     1.9038     2.0939     0.6200 
   H  21    3.5248     1.1766     1.0698     1.9038     0.6200     2.0939 
   H  22    4.3156     1.6200     1.9038     1.9038     0.6200     2.6200 
   H  23    4.7270     1.1766     1.9038     1.0698     0.6200     2.0939 
   H  24    5.0383     1.1766     2.0939     0.6200     1.0698     1.9038 
   H  25    5.6200     1.6200     2.6200     0.6200     1.9038     1.9038 
   H  26    5.0383     1.1766     2.0939     0.6200     1.9038     1.0698 
   H  27    3.1408     1.8397     1.4158     2.6009     2.6815     1.2564 
   H  28    3.1407     1.8396     1.4157     2.6008     1.2564     2.6814 
   H  29    1.8397     3.1408     2.2901     4.0601     3.6974     2.8388 
   H  30    1.8396     3.1407     2.2900     4.0601     2.8387     3.6973 
   H  31    1.8397     3.7980     2.9436     4.7100     4.3461     3.4584 
   H  32    1.8397     5.8193     4.8212     6.8179     5.9601     5.8486 
   H  33    3.1408     5.2330     4.4726     6.0634     5.8868     4.7026 
   H  34    3.1408     6.8428     5.8809     7.8144     7.1616     6.6604 
   H  35    3.6200     6.6018     5.7415     7.4970     7.1312     6.1899 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7321     0.0000 
   C   9    1.0000     2.0000     0.0000 
   C  10    2.0000     1.0000     1.7321     0.0000 
   C  11    1.7321     1.7320     1.0001     1.0000     0.0000 
   C  12    3.0000     3.4641     2.0000     2.6458     1.7321     0.0000 
   C  13    2.6457     3.6056     1.7320     3.0000     2.0000     1.0000 
   C  14    4.0000     4.3589     3.0000     3.4641     2.6458     1.0000 
   C  15    3.4641     4.5826     2.6457     4.0000     3.0000     1.7320 
   C  16    4.5826     5.1962     3.6055     4.3589     3.4641     1.7320 
   C  17    4.3589     5.2915     3.4641     4.5826     3.6056     2.0000 
   H  18    2.1242     2.8242     3.1229     3.6354     3.7556     5.1218 
   H  19    1.6788     2.9035     2.6112     3.5256     3.4095     4.5627 
   H  20    0.8901     2.0631     1.8848     2.6488     2.5815     3.8823 
   H  21    2.0632     0.8901     2.6489     1.8848     2.5815     4.3054 
   H  22    2.9036     1.6788     3.5257     2.6112     3.4095     5.1411 
   H  23    2.8243     2.1242     3.6355     3.1229     3.7556     5.4495 
   H  24    2.9083     2.5121     3.8024     3.5086     4.0478     5.6972 
   H  25    3.2380     3.2380     4.2101     4.2100     4.6200     6.1810 
   H  26    2.5121     2.9083     3.5086     3.8024     4.0478     5.5055 
   H  27    0.6200     2.2901     1.4158     2.6200     2.2901     3.3533 
   H  28    2.2901     0.6200     2.6200     1.4158     2.2900     4.0130 
   H  29    1.4158     2.6200     0.6200     2.2901     1.4158     1.7732 
   H  30    2.6200     1.4158     2.2901     0.6200     1.4157     2.8292 
   H  31    2.0699     3.2069     1.2346     2.7431     1.7733     1.4158 
   H  32    4.3433     4.4726     3.3533     3.5191     2.8292     1.4158 
   H  33    3.5191     4.8212     2.8291     4.3433     3.3533     2.2900 
   H  34    5.1927     5.7415     4.2100     4.8708     4.0131     2.2901 
   H  35    4.8707     5.8808     4.0130     5.1927     4.2100     2.6199 

              C  13      C  14      C  15      C  16      C  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.7320     0.0000 
   C  15    1.0000     2.0000     0.0000 
   C  16    2.0000     1.0000     1.7320     0.0000 
   C  17    1.7320     1.7320     1.0000     1.0000     0.0000 
   H  18    4.6776     6.1215     5.3636     6.6604     6.3252     0.0000 
   H  19    4.0016     5.5514     4.6051     6.0010     5.5863     0.8768 
   H  20    3.4584     4.8818     4.1962     5.4296     5.1350     1.2400 
   H  21    4.3461     5.2246     5.2916     6.0340     6.0631     2.3532 
   H  22    5.2189     6.0358     6.1678     6.8729     6.9313     2.6924 
   H  23    5.3674     6.3982     6.2579     7.1616     7.0993     2.0000 
   H  24    5.5256     6.6677     6.3723     7.3846     7.2530     1.6640 
   H  25    5.8809     7.1725     6.6486     7.8144     7.5792     1.4142 
   H  26    5.1222     6.5047     5.8449     7.0878     6.7943     0.5374 
   H  27    2.8292     4.3433     3.5191     4.8212     4.4726     1.8543 
   H  28    4.2100     4.8708     5.1927     5.7415     5.8808     3.0083 
   H  29    1.2347     2.7431     2.0699     3.2069     2.9435     3.4536 
   H  30    3.3533     3.5192     4.3433     4.4726     4.8212     4.1879 
   H  31    0.6200     2.2901     1.4158     2.6200     2.2901     4.0664 
   H  32    2.2901     0.6201     2.6200     1.4158     2.2901     6.4649 
   H  33    1.4157     2.6199     0.6200     2.2900     1.4158     5.2625 
   H  34    2.6200     1.4158     2.2901     0.6200     1.4158     7.2769 
   H  35    2.2900     2.2900     1.4158     1.4157     0.6200     6.7752 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    0.8768     0.0000 
   H  21    2.6924     2.0000     0.0000 
   H  22    3.2400     2.6924     0.8768     0.0000 
   H  23    2.6924     2.3532     1.2400     0.8768     0.0000 
   H  24    2.4531     2.2910     1.6640     1.4142     0.5374     0.0000 
   H  25    2.2910     2.4531     2.4531     2.2910     1.4142     0.8768 
   H  26    1.4142     1.6640     2.2910     2.4531     1.6640     1.2400 
   H  27    1.2096     0.6981     2.4697     3.2488     3.0084     2.9814 
   H  28    3.2487     2.4696     0.6980     1.2096     1.8543     2.3257 
   H  29    2.8184     2.2268     3.2512     4.1273     4.1880     4.3138 
   H  30    4.1272     3.2512     2.2268     2.8184     3.4536     3.8896 
   H  31    3.3819     2.8554     3.8836     4.7604     4.8440     4.9716 
   H  32    5.9517     5.2332     5.3575     6.1282     6.5659     6.8758 
   H  33    4.4555     4.1597     5.4629     6.3377     6.3431     6.4059 
   H  34    6.6209     6.0445     6.5928     7.4203     7.7383     7.9748 
   H  35    6.0043     5.6120     6.6358     7.5077     7.6448     7.7766 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    0.8768     0.0000 
   H  27    3.1408     2.3258     0.0000 
   H  28    3.1407     2.9813     2.8059     0.0000 
   H  29    4.6469     3.8896     1.6200     3.2400     0.0000 
   H  30    4.6468     4.3137     3.2400     1.6200     2.8059     0.0000 
   H  31    5.2915     4.5190     2.2146     3.8242     0.6582     3.1864 
   H  32    7.4373     6.8162     4.7432     4.9340     3.1864     3.4641 
   H  33    6.6018     5.7673     3.4641     5.4399     2.2145     4.7431 
   H  34    8.4201     7.7007     5.4400     6.2700     3.8242     4.9340 
   H  35    8.0643     7.2596     4.9340     6.4759     3.4641     5.4399 

              H  31      H  32      H  33      H  34      H  35
              -------------------------------------------------------
   H  31    0.0000 
   H  32    2.8059     0.0000 
   H  33    1.6199     3.2400     0.0000 
   H  34    3.2400     1.6200     2.8059     0.0000 
   H  35    2.8059     2.8059     1.6200     1.6199     0.0000 



ATOMIC CHARGES
   S   1   -0.0894380263
   C   2   -0.0126705375
   C   3   -0.0419097938
   C   4   -0.0560435751
   C   5   -0.0560435751
   C   6   -0.0560435751
   C   7   -0.0570172416
   C   8   -0.0570172416
   C   9   -0.0477089706
   C  10   -0.0477089706
   C  11    0.0127476128
   C  12    0.0127306763
   C  13   -0.0479829565
   C  14   -0.0479829565
   C  15   -0.0607092217
   C  16   -0.0607092217
   C  17   -0.0616924428
   H  18    0.0238039167
   H  19    0.0238039167
   H  20    0.0238039167
   H  21    0.0238039167
   H  22    0.0238039167
   H  23    0.0238039167
   H  24    0.0238039167
   H  25    0.0238039167
   H  26    0.0238039167
   H  27    0.0620793533
   H  28    0.0620793533
   H  29    0.0628704081
   H  30    0.0628704081
   H  31    0.0628618607
   H  32    0.0628618607
   H  33    0.0617912826
   H  34    0.0617912826
   H  35    0.0617589573


BOND ANGLES
  11    1   12  Car   S3  Car    119.998
   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    119.998
   2    3    8   C3  Car  Car    120.001
   7    3    8  Car  Car  Car    120.001
   2    4   24   C3   C3   HC     90.000
   2    4   25   C3   C3   HC    179.974
   2    4   26   C3   C3   HC     90.000
  24    4   25   HC   C3   HC     90.000
  24    4   26   HC   C3   HC    179.974
  25    4   26   HC   C3   HC     90.000
   2    5   21   C3   C3   HC     90.000
   2    5   22   C3   C3   HC    179.974
   2    5   23   C3   C3   HC     90.000
  21    5   22   HC   C3   HC     90.000
  21    5   23   HC   C3   HC    179.974
  22    5   23   HC   C3   HC     90.000
   2    6   18   C3   C3   HC     90.000
   2    6   19   C3   C3   HC    179.974
   2    6   20   C3   C3   HC     90.000
  18    6   19   HC   C3   HC     90.000
  18    6   20   HC   C3   HC    179.974
  19    6   20   HC   C3   HC     90.000
   3    7    9  Car  Car  Car    119.998
   3    7   27  Car  Car   HC    120.000
   9    7   27  Car  Car   HC    120.002
   3    8   10  Car  Car  Car    120.001
   3    8   28  Car  Car   HC    119.998
  10    8   28  Car  Car   HC    120.002
   7    9   11  Car  Car  Car    119.998
   7    9   29  Car  Car   HC    120.002
  11    9   29  Car  Car   HC    120.000
   8   10   11  Car  Car  Car    120.001
   8   10   30  Car  Car   HC    120.002
  11   10   30  Car  Car   HC    119.998
   1   11    9   S3  Car  Car    119.998
   1   11   10   S3  Car  Car    120.001
   9   11   10  Car  Car  Car    120.001
   1   12   13   S3  Car  Car    120.001
   1   12   14   S3  Car  Car    119.998
  13   12   14  Car  Car  Car    120.001
  12   13   15  Car  Car  Car    119.999
  12   13   31  Car  Car   HC    120.001
  15   13   31  Car  Car   HC    120.001
  12   14   16  Car  Car  Car    120.001
  12   14   32  Car  Car   HC    119.997
  16   14   32  Car  Car   HC    120.002
  13   15   17  Car  Car  Car    120.001
  13   15   33  Car  Car   HC    119.998
  17   15   33  Car  Car   HC    120.002
  14   16   17  Car  Car  Car    119.999
  14   16   34  Car  Car   HC    120.001
  17   16   34  Car  Car   HC    120.001
  15   17   16  Car  Car  Car    120.001
  15   17   35  Car  Car   HC    120.002
  16   17   35  Car  Car   HC    119.998


TORSION ANGLES
  12    1   11    9      0.026
  12    1   11   10    179.974
  11    1   12   13      0.026
  11    1   12   14    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   24    180.000
   3    2    4   25    180.000
   3    2    4   26    180.000
   5    2    4   24      0.026
   5    2    4   25    180.000
   5    2    4   26    179.974
   6    2    4   24    179.974
   6    2    4   25    180.000
   6    2    4   26      0.026
   3    2    5   21      0.026
   3    2    5   22    180.000
   3    2    5   23    179.974
   4    2    5   21    179.974
   4    2    5   22    180.000
   4    2    5   23      0.026
   6    2    5   21    180.000
   6    2    5   22    180.000
   6    2    5   23    180.000
   3    2    6   18    179.974
   3    2    6   19    180.000
   3    2    6   20      0.026
   4    2    6   18      0.026
   4    2    6   19    180.000
   4    2    6   20    179.974
   5    2    6   18    180.000
   5    2    6   19    180.000
   5    2    6   20    180.000
   2    3    7    9    179.974
   2    3    7   27      0.026
   8    3    7    9      0.026
   8    3    7   27    179.974
   2    3    8   10    179.974
   2    3    8   28      0.026
   7    3    8   10      0.026
   7    3    8   28    179.974
   3    7    9   11      0.026
   3    7    9   29    179.974
  27    7    9   11    179.974
  27    7    9   29      0.026
   3    8   10   11      0.026
   3    8   10   30    179.974
  28    8   10   11    179.974
  28    8   10   30      0.026
   7    9   11    1    179.974
   7    9   11   10      0.026
  29    9   11    1      0.026
  29    9   11   10    179.974
   8   10   11    1    179.974
   8   10   11    9      0.026
  30   10   11    1      0.026
  30   10   11    9    179.974
   1   12   13   15    179.974
   1   12   13   31      0.026
  14   12   13   15      0.026
  14   12   13   31    179.974
   1   12   14   16    179.974
   1   12   14   32      0.026
  13   12   14   16      0.026
  13   12   14   32    179.974
  12   13   15   17      0.026
  12   13   15   33    179.974
  31   13   15   17    179.974
  31   13   15   33      0.026
  12   14   16   17      0.026
  12   14   16   34    179.974
  32   14   16   17    179.974
  32   14   16   34      0.026
  13   15   17   16      0.026
  13   15   17   35    179.974
  33   15   17   16    179.974
  33   15   17   35      0.026
  14   16   17   15      0.026
  14   16   17   35    179.974
  34   16   17   15    179.974
  34   16   17   35      0.026