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2-Acetyl-3-amino-5-phenylthiophene
2-Acetyl-3-amino-5-phenylthiophene ID: API-28885
CAS:105707-24-2
Supplier:APIchem

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SMILES:s1c(c2ccccc2)cc(N)c1C(=O)C	ChemMol.com
FORMULA: C12H11NOS
MASS: 217.2868
EXACT MASS: 217.0561350
INTERATOMIC DISTANCES

              S   1      O   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   S   1    0.0000 
   O   2    2.6767     0.0000 
   N   3    2.5876     1.9908     0.0000 
   C   4    1.0000     3.3317     2.5877     0.0000 
   C   5    1.7820     4.3155     3.5202     1.0000     0.0000 
   C   6    1.6180     2.0886     1.0001     1.6180     2.5876     0.0000 
   C   7    0.9999     1.7321     1.7821     1.6180     2.5876     1.0000 
   C   8    1.6180     3.0608     1.7820     1.0000     1.7820     0.9999 
   C   9    2.0886     4.7650     4.3155     1.7320     1.0000     3.3317 
   C  10    2.6767     5.0064     3.8543     1.7320     1.0000     3.0608 
   C  11    1.7820     1.0000     2.1756     2.5877     3.5202     1.7821 
   C  12    3.0883     5.7644     5.2268     2.6457     1.7320     4.2636 
   C  13    3.5129     5.9655     4.8530     2.6457     1.7320     4.0553 
   C  14    3.6779     6.2983     5.4574     3.0000     2.0000     4.5663 
   C  15    2.0885     1.7321     3.1718     3.0608     3.8542     2.6767 
   H  16    2.2160     3.5404     1.9763     1.4537     1.9763     1.4537 
   H  17    1.8744     4.5096     4.3268     1.8397     1.4158     3.3268 
   H  18    2.8379     4.9151     3.5519     1.8397     1.4158     2.8743 
   H  19    3.4493     6.1142     5.7278     3.1408     2.2901     4.7469 
   H  20    4.0544     6.4191     5.1675     3.1408     2.2901     4.4416 
   H  21    3.0317     2.5782     0.6200     2.8491     3.6992     1.4158 
   H  22    2.8491     1.5558     0.6200     3.0317     4.0025     1.4158 
   H  23    4.2849     6.9150     6.0662     3.6200     2.6200     5.1830 
   H  24    1.5937     2.1115     3.1879     2.5916     3.3121     2.5190 
   H  25    2.4702     2.2901     3.7905     3.4684     4.1698     3.2622 
   H  26    2.6368     1.5201     3.2752     3.5762     4.4169     2.9585 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.6180     0.0000 
   C   9    3.0608     2.6767     0.0000 
   C  10    3.3317     2.0886     1.7320     0.0000 
   C  11    1.0001     2.5876     3.8543     4.3155     0.0000 
   C  12    4.0553     3.5129     1.0000     2.0000     4.8530     0.0000 
   C  13    4.2636     3.0883     2.0000     1.0000     5.2268     1.7320 
   C  14    4.5663     3.6779     1.7320     1.7320     5.4574     1.0000 
   C  15    1.7320     3.3317     3.9359     4.7650     1.0000     4.8968 
   H  16    2.2160     0.6200     2.9537     1.9696     3.1610     3.6765 
   H  17    2.8743     2.8379     0.6201     2.2901     3.5519     1.4158 
   H  18    3.3268     1.8744     2.2901     0.6201     4.3268     2.6200 
   H  19    4.4416     4.0544     1.4158     2.6200     5.1675     0.6201 
   H  20    4.7469     3.4493     2.6200     1.4158     5.7278     2.2901 
   H  21    2.3267     1.9172     4.5737     3.8749     2.7930     5.4300 
   H  22    1.9172     2.3267     4.7309     4.4144     2.0051     5.6754 
   H  23    5.1830     4.2849     2.2901     2.2901     6.0662     1.4158 
   H  24    1.5200     3.0114     3.3320     4.2533     1.1766     4.2843 
   H  25    2.2901     3.8517     4.1099     5.1225     1.6200     5.0247 
   H  26    2.1115     3.7284     4.5442     5.2998     1.1765     5.5109 

              C  13      C  14      C  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.0000     0.0000 
   C  15    5.5849     5.6416     0.0000 
   H  16    2.9448     3.6729     3.9407     0.0000 
   H  17    2.6200     2.2901     3.4999     3.2196     0.0000 
   H  18    1.4158     2.2901     4.8923     1.5862     2.8060     0.0000 
   H  19    2.2901     1.4158     5.0988     4.2578     1.6200     3.2401 
   H  20    0.6201     1.4158     6.1387     3.2062     3.2401     1.6200 
   H  21    4.8560     5.5512     3.7869     1.9115     4.6603     3.4862 
   H  22    5.4144     5.9730     2.9941     2.5803     4.6751     4.1433 
   H  23    1.4158     0.6200     6.2221     4.2528     2.8059     2.8059 
   H  24    5.0343     5.0474     0.6200     3.6311     2.8830     4.4310 
   H  25    5.8819     5.8396     0.6200     4.4684     3.6092     5.3078 
   H  26    6.1488     6.2409     0.6200     4.3177     4.1177     5.3856 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    2.8060     0.0000 
   H  21    5.9662     5.1020     0.0000 
   H  22    6.1465     5.7524     1.0739     0.0000 
   H  23    1.6200     1.6200     6.1442     6.5875     0.0000 
   H  24    4.4791     5.6022     3.7793     3.1302     5.6212     0.0000 
   H  25    5.1541     6.4584     4.4045     3.6103     6.3958     0.8768 
   H  26    5.7185     6.6896     3.8945     2.9832     6.8264     1.2400 

              H  25      H  26
              ----------------------
   H  25    0.0000 
   H  26    0.8768     0.0000 



ATOMIC CHARGES
   S   1   -0.0834975010
   O   2   -0.2917424794
   N   3   -0.3569903429
   C   4    0.0217942068
   C   5   -0.0112296018
   C   6    0.0429225070
   C   7    0.0754174305
   C   8   -0.0255241947
   C   9   -0.0535314705
   C  10   -0.0535314705
   C  11    0.1684196123
   C  12   -0.0611685963
   C  13   -0.0611685963
   C  14   -0.0617222092
   C  15   -0.0008220061
   H  16    0.0647522852
   H  17    0.0623773475
   H  18    0.0623773475
   H  19    0.0617762680
   H  20    0.0617762680
   H  21    0.1423545544
   H  22    0.1423545544
   H  23    0.0617585871
   H  24    0.0309491666
   H  25    0.0309491666
   H  26    0.0309491666


BOND ANGLES
   4    1    7  Car   S2  Car    108.001
   6    3   21  Car  Npl   HC    119.999
   6    3   22  Car  Npl   HC    120.000
  21    3   22   HC  Npl   HC    120.001
   1    4    5   S2  Car  Car    126.001
   1    4    8   S2  Car  Car    107.997
   5    4    8  Car  Car  Car    126.001
   4    5    9  Car  Car  Car    120.001
   4    5   10  Car  Car  Car    120.001
   9    5   10  Car  Car  Car    119.999
   3    6    7  Npl  Car  Car    125.998
   3    6    8  Npl  Car  Car    126.002
   7    6    8  Car  Car  Car    108.000
   1    7    6   S2  Car  Car    108.000
   1    7   11   S2  Car   C2    126.002
   6    7   11  Car  Car   C2    125.998
   4    8    6  Car  Car  Car    108.001
   4    8   16  Car  Car   HC    125.999
   6    8   16  Car  Car   HC    126.000
   5    9   12  Car  Car  Car    120.001
   5    9   17  Car  Car   HC    120.002
  12    9   17  Car  Car   HC    119.997
   5   10   13  Car  Car  Car    120.001
   5   10   18  Car  Car   HC    120.002
  13   10   18  Car  Car   HC    119.997
   2   11    7   O2   C2  Car    119.998
   2   11   15   O2   C2   C3    120.009
   7   11   15  Car   C2   C3    119.994
   9   12   14  Car  Car  Car    120.001
   9   12   19  Car  Car   HC    119.997
  14   12   19  Car  Car   HC    120.002
  10   13   14  Car  Car  Car    120.001
  10   13   20  Car  Car   HC    119.997
  14   13   20  Car  Car   HC    120.002
  12   14   13  Car  Car  Car    119.999
  12   14   23  Car  Car   HC    120.001
  13   14   23  Car  Car   HC    120.001
  11   15   24   C2   C3   HC     90.005
  11   15   25   C2   C3   HC    179.974
  11   15   26   C2   C3   HC     89.995
  24   15   25   HC   C3   HC     90.000
  24   15   26   HC   C3   HC    179.974
  25   15   26   HC   C3   HC     90.000


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