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3-(dimethylamino)-1-(thiophen-2-yl)propan-1-one hydrochloride
3-(dimethylamino)-1-(thiophen-2-yl)propan-1-one hydrochloride ID: B184426
CAS:5424-47-5
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:c1(sccc1)C(=O)CCN(C)C.Cl	
FORMULA: C9H14ClNOS
MASS: 219.7316
EXACT MASS: 219.0484628
INTERATOMIC DISTANCES

              C   1      S   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   S   2    0.7426     0.0000 
   C   3    0.7418     1.3201     0.0000 
   C   4    1.2822     1.9834     0.7433     0.0000 
   C   5    0.7418     1.1991     1.3258     1.5505     0.0000 
   C   6    1.2000     0.7426     1.9184     2.4686     1.1960     0.0000 
   C   7    1.2027     1.2017     1.9232     2.2717     0.7417     0.7393 
   O   8    1.2893     1.5525     0.7421     1.2861     1.9912     2.2743 
   C   9    1.8948     2.5134     1.1941     0.7396     2.2750     3.0936 
   N  10    2.5515     3.2156     1.9003     1.2833     2.8051     3.7470 
  Cl  11    5.0670     5.6880     4.3720     3.8184     5.3397     6.2669 
   C  12    3.1810     3.7935     2.4782     1.9612     3.5079     4.3805 
   C  13    2.7213     3.4453     2.2050     1.4729     2.7787     3.8620 
   H  14    4.3295     4.9537     3.6364     3.0823     4.6086     5.5295 

              C   7      O   8      C   9      N  10     Cl  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   O   8    2.4780     0.0000 
   C   9    2.9796     1.3348     0.0000 
   N  10    3.5396     2.0752     0.7468     0.0000 
  Cl  11    6.0766     4.3244     3.1792     2.5381     0.0000 
   C  12    4.2329     2.4677     1.2875     0.7432     1.8945     0.0000 
   C  13    3.5170     2.5747     1.2822     0.7375     2.7095     1.2885 
   H  14    5.3439     3.6115     2.4429     1.8043     0.7375     1.1614 

              C  13      H  14
              ----------------------
   C  13    0.0000 
   H  14    2.0353     0.0000 



ATOMIC CHARGES
   C   1    0.0641651473
   S   2   -0.0835565572
   C   3    0.1803780109
   C   4    0.0869723846
   C   5    0.0098706743
   C   6    0.0355344018
   C   7    0.0075808293
   O   8   -0.2907587018
   C   9    0.0803613871
   N  10   -0.2699072390
  Cl  11   -0.1453996612
   C  12    0.0896798314
   C  13    0.0896798314
   H  14    0.1453996612


BOND ANGLES
   2    1    3   S2  Car   C2    125.572
   2    1    5   S2  Car  Car    107.768
   3    1    5   C2  Car  Car    126.660
   1    2    6  Car   S2  Car    107.803
   1    3    4  Car   C2   C3    119.396
   1    3    8  Car   C2   O2    120.647
   4    3    8   C3   C2   O2    119.957
   3    4    9   C2   C3   C3    107.261
   1    5    7  Car  Car  Car    108.330
   2    6    7   S2  Car  Car    108.379
   5    7    6  Car  Car  Car    107.719
   4    9   10   C3   C3   N3    119.392
   9   10   12   C3   N3   C3    119.556
   9   10   13   C3   N3   C3    119.498
  12   10   13   C3   N3   C3    120.946


TORSION ANGLES
   6    2    1    3    179.974
   6    2    1    5      0.026
   4    3    1    2    179.974
   4    3    1    5      0.026
   8    3    1    2      0.026
   8    3    1    5    179.974
   9    4    3    1    179.974
   9    4    3    8      0.026
   7    5    1    2      0.026
   7    5    1    3    179.974
   7    6    2    1      0.026
   6    7    5    1      0.026
  10    9    4    3    179.974
  12   10    9    4    179.974
  13   10    9    4      0.026
   2    6    7    5      0.026