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3-(2-Thienyl)benzaldehyde
3-(2-Thienyl)benzaldehyde ID: API-28974
CAS:103668-99-1
Supplier:APIchem

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SMILES:s1c(c2cc(ccc2)C=O)ccc1	ChemMol.com
FORMULA: C11H8OS
MASS: 188.2456
EXACT MASS: 188.0295859
INTERATOMIC DISTANCES

              S   1      O   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   S   1    0.0000 
   O   2    5.2445     0.0000 
   C   3    1.7820     3.4641     0.0000 
   C   4    1.0000     4.3589     1.0000     0.0000 
   C   5    2.6767     2.6458     1.0000     1.7320     0.0000 
   C   6    2.0886     3.6056     1.0000     1.7320     1.7320     0.0000 
   C   7    3.5129     1.7321     1.7320     2.6457     1.0000     2.0000 
   C   8    1.6180     4.6797     1.7820     1.0000     2.0886     2.6767 
   C   9    3.0883     3.0000     1.7320     2.6457     2.0000     1.0000 
   C  10    3.6779     2.0000     2.0000     3.0000     1.7320     1.7320 
   C  11    1.6180     5.6742     2.5876     1.6180     3.0608     3.3317 
   C  12    0.9999     5.9716     2.5876     1.6180     3.3317     3.0608 
   C  13    4.3965     1.0000     2.6458     3.4641     1.7321     3.0000 
   H  14    2.8379     2.8292     1.4158     1.8397     0.6201     2.2901 
   H  15    1.8744     4.2101     1.4158     1.8397     2.2901     0.6201 
   H  16    2.2160     4.4088     1.9763     1.4537     1.9696     2.9537 
   H  17    3.4493     3.3533     2.2901     3.1408     2.6200     1.4158 
   H  18    4.2849     1.7733     2.6200     3.6200     2.2901     2.2901 
   H  19    2.2159     6.1024     3.1609     2.2159     3.5404     3.9406 
   H  20    1.4537     6.5748     3.1609     2.2159     3.9406     3.5404 
   H  21    4.4964     1.4158     2.8292     3.5192     1.8397     3.3533 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    3.0883     0.0000 
   C   9    1.7320     3.5129     0.0000 
   C  10    1.0000     3.6779     1.0000     0.0000 
   C  11    4.0553     0.9999     4.2636     4.5663     0.0000 
   C  12    4.2636     1.6180     4.0553     4.5663     1.0000     0.0000 
   C  13    1.0001     3.7046     2.6458     1.7321     4.7031     5.0580 
   H  14    1.4158     1.8744     2.6200     2.2901     2.8743     3.3268 
   H  15    2.6200     2.8379     1.4158     2.2901     3.3268     2.8743 
   H  16    2.9448     0.6200     3.6765     3.6729     1.4537     2.2160 
   H  17    2.2901     4.0544     0.6201     1.4158     4.7469     4.4416 
   H  18    1.4158     4.2849     1.4158     0.6200     5.1830     5.1830 
   H  19    4.5404     1.4537     4.8590     5.1140     0.6200     1.4537 
   H  20    4.8590     2.2159     4.5404     5.1140     1.4537     0.6200 
   H  21    1.4158     3.5883     3.1408     2.2901     4.5839     5.0547 

              C  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   H  14    1.8397     0.0000 
   H  15    3.6201     2.8060     0.0000 
   H  16    3.4125     1.5862     3.2196     0.0000 
   H  17    3.1409     3.2401     1.6200     4.2578     0.0000 
   H  18    1.8397     2.8059     2.8059     4.2528     1.6200     0.0000 
   H  19    5.1145     3.2750     3.9467     1.7288     5.3542     5.7260 
   H  20    5.6699     3.9467     3.2750     2.7973     4.8802     5.7260 
   H  21    0.6200     1.7320     3.9666     3.2066     3.6740     2.4522 

              H  19      H  20      H  21
              ---------------------------------
   H  19    0.0000 
   H  20    1.7288     0.0000 
   H  21    4.9345     5.6741     0.0000 



ATOMIC CHARGES
   S   1   -0.0966659893
   O   2   -0.2956997216
   C   3   -0.0106553377
   C   4    0.0193353798
   C   5   -0.0433167036
   C   6   -0.0534946198
   C   7    0.0147691771
   C   8   -0.0469463082
   C   9   -0.0605161914
   C  10   -0.0515027569
   C  11   -0.0541395648
   C  12   -0.0237365047
   C  13    0.1502168574
   H  14    0.0630612344
   H  15    0.0623777898
   H  16    0.0628951112
   H  17    0.0617951580
   H  18    0.0624411624
   H  19    0.0623029581
   H  20    0.0693407420
   H  21    0.1081381277


BOND ANGLES
   4    1   12  Car   S2  Car    108.001
   4    3    5  Car  Car  Car    120.001
   4    3    6  Car  Car  Car    120.001
   5    3    6  Car  Car  Car    119.999
   1    4    3   S2  Car  Car    126.001
   1    4    8   S2  Car  Car    107.997
   3    4    8  Car  Car  Car    126.001
   3    5    7  Car  Car  Car    120.001
   3    5   14  Car  Car   HC    120.002
   7    5   14  Car  Car   HC    119.997
   3    6    9  Car  Car  Car    120.001
   3    6   15  Car  Car   HC    120.002
   9    6   15  Car  Car   HC    119.997
   5    7   10  Car  Car  Car    120.001
   5    7   13  Car  Car   C2    119.998
  10    7   13  Car  Car   C2    120.001
   4    8   11  Car  Car  Car    108.001
   4    8   16  Car  Car   HC    125.999
  11    8   16  Car  Car   HC    126.000
   6    9   10  Car  Car  Car    120.001
   6    9   17  Car  Car   HC    119.997
  10    9   17  Car  Car   HC    120.002
   7   10    9  Car  Car  Car    119.999
   7   10   18  Car  Car   HC    120.001
   9   10   18  Car  Car   HC    120.001
   8   11   12  Car  Car  Car    108.000
   8   11   19  Car  Car   HC    126.002
  12   11   19  Car  Car   HC    125.997
   1   12   11   S2  Car  Car    108.000
   1   12   20   S2  Car   HC    126.002
  11   12   20  Car  Car   HC    125.997
   2   13    7   O2   C2  Car    119.998
   2   13   21   O2   C2   HC    120.002
   7   13   21  Car   C2   HC    120.000


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