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ethyl 2-[(chloroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[(chloroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate ID: BBC/435
CAS:60442-41-3
Supplier:Aronis

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SMILES:c1(c(c2c(s1)CCCC2)C(=O)OCC)NC(=O)CCl	
FORMULA: C13H16ClNO3S
MASS: 301.7890
EXACT MASS: 301.0539421
INTERATOMIC DISTANCES

              C   1      C   2      S   3      C   4      C   5      N   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.3233     0.0000 
   S   3    1.3301     2.1416     0.0000 
   C   4    2.1531     1.3309     2.1468     0.0000 
   C   5    2.1557     2.1468     1.3309     1.3250     0.0000 
   N   6    1.3250     2.3627     2.3665     3.4386     3.4402     0.0000 
   C   7    2.3714     1.3388     3.4409     2.3747     3.4432     2.8936 
   C   8    2.3041     3.5569     2.7763     4.4312     4.0715     1.3366 
   O   9    3.5542     2.3054     4.4223     2.7753     4.0637     4.2124 
   O  10    2.6616     3.9794     2.4426     4.4935     3.7531     2.3084 
   O  11    2.7781     2.3128     4.0712     3.5686     4.4362     2.6458 
   C  12    3.4667     2.4314     3.4118     1.3335     2.3071     4.7173 
   C  13    3.4667     3.4059     2.4305     2.2999     1.3293     4.7174 
  Cl  14    4.6111     5.8473     4.9317     6.7308     6.2608     3.5270 
   C  15    3.5210     4.6721     4.1091     5.6737     5.3974     2.3113 
   C  16    2.4374     2.6593     3.7483     3.9857     4.4948     1.6978 
   C  17    4.3872     3.5776     3.9543     2.2875     2.6435     5.7006 
   C  18    4.3897     3.9580     3.5766     2.6477     2.2875     5.7026 
   C  19    3.6573     3.9962     4.9118     5.3219     5.7766     2.6173 

              C   7      C   8      O   9      O  10      O  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    4.2251     0.0000 
   O   9    1.3244     5.5390     0.0000 
   O  10    4.9510     1.3293     6.1972     0.0000 
   O  11    1.3369     3.9206     2.3100     4.9406     0.0000 
   C  12    2.9995     5.7587     2.7727     5.8084     4.3279     0.0000 
   C  13    4.6353     5.1946     5.0398     4.6288     5.7172     2.6667 
  Cl  14    6.3789     2.3071     7.7032     2.6667     5.7974     8.0612 
   C  15    5.0931     1.3333     6.4146     2.3071     4.4689     6.9846 
   C  16    2.3059     2.7889     3.5190     3.9640     1.3280     5.0252 
   C  17    4.3052     6.5848     4.0643     6.3926     5.6228     1.3227 
   C  18    4.9801     6.3476     5.0395     5.8934     6.2142     2.3081 
   C  19    3.5277     3.2616     4.6158     4.5772     2.3059     6.3503 

              C  13     Cl  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
  Cl  14    7.2575     0.0000 
   C  15    6.5273     1.3293     0.0000 
   C  16    5.8240     4.4947     3.1658     0.0000 
   C  17    2.2936     8.8418     7.8749     6.2297     0.0000 
   C  18    1.3143     8.4878     7.6777     6.5699     1.3333     0.0000 
   C  19    7.1036     4.2967     3.0649     1.3369     7.5651     7.8943 

              C  19
              -----------
   C  19    0.0000 



ATOMIC CHARGES
   C   1    0.1083699767
   C   2    0.0932582337
   S   3   -0.0749179846
   C   4   -0.0121395781
   C   5    0.0047658483
   N   6   -0.1713385557
   C   7    0.3426838344
   C   8    0.2626096756
   O   9   -0.2448394797
   O  10   -0.2715852259
   O  11   -0.4453987883
   C  12    0.0268189512
   C  13    0.0326822945
  Cl  14   -0.1032642459
   C  15    0.1815224427
   C  16    0.2088944280
   C  17    0.0050486680
   C  18    0.0055475219
   C  19    0.0512819832


BOND ANGLES
   2    1    3  Car  Car   S2    107.628
   2    1    6  Car  Car  Nam    126.293
   3    1    6   S2  Car  Nam    126.079
   1    2    4  Car  Car  Car    108.427
   1    2    7  Car  Car   C2    125.950
   4    2    7  Car  Car   C2    125.623
   1    3    5  Car   S2  Car    108.213
   2    4   12  Car  Car   C3    131.723
   2    4    5  Car  Car  Car    107.866
   5    4   12  Car  Car   C3    120.411
   3    5   13   S2  Car   C3    132.032
   3    5    4   S2  Car  Car    107.866
   4    5   13  Car  Car   C3    120.103
   1    6    8  Car  Nam   C2    119.922
   2    7    9  Car   C2   O2    119.921
   2    7   11  Car   C2   O3    119.627
   9    7   11   O2   C2   O3    120.452
   6    8   10  Nam   C2   O2    119.976
   6    8   15  Nam   C2   C3    119.922
  10    8   15   O2   C2   C3    120.103
   7   11   16   C2   O3   C3    119.827
   4   12   17  Car   C3   C3    118.904
   5   13   18  Car   C3   C3    119.835
   8   15   14   C2   C3   Cl    120.103
  11   16   19   O3   C3   C3    119.827
  12   17   18   C3   C3   C3    120.685
  13   18   17   C3   C3   C3    120.063


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