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3,4,5-TRIMETHOXYPHENYL ISOTHIOCYANATE
3,4,5-TRIMETHOXYPHENYL ISOTHIOCYANATE
ID: BP-11154
CAS:35967-24-9
Supplier:BroadPharm

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SMILES:c1(c(cc(cc1OC)N=C=S)OC)OC	
FORMULA: C10H11NO3S
MASS: 225.2642
EXACT MASS: 225.0459642
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.4320     0.0000 
   C   3    1.4260     2.4787     0.0000 
   C   4    4.9569     4.8143     4.0609     0.0000 
   C   5    2.4627     2.8520     1.4228     2.6392     0.0000 
   C   6    2.4906     1.4393     2.8777     3.6922     2.4851     0.0000 
   N   7    4.3008     3.7980     3.7968     1.4266     2.4918     2.4893 
   C   8    2.8532     2.4710     2.4780     2.3485     1.4329     1.4300 
   S   9    5.8965     6.0064     4.7610     1.4355     3.4383     5.0213 
   O  10    1.4446     2.5008     2.4728     6.3540     3.7757     3.8164 
   O  11    2.4863     1.4309     3.7889     6.1164     4.2829     2.4747 
   O  12    2.4753     3.7870     1.4329     4.9102     2.4780     4.3106 
   C  13    2.4931     2.8880     3.7883     7.4044     4.9557     4.3274 
   C  14    3.7797     4.9557     2.4770     4.7027     2.8645     5.1743 
   C  15    2.8627     2.4682     4.2888     7.2812     5.1415     3.7776 

              N   7      C   8      S   9      O  10      O  11      O  12
              ------------------------------------------------------------------
   N   7    0.0000 
   C   8    1.4477     0.0000 
   S   9    2.8621     3.6135     0.0000 
   O  10    5.7453     4.2977     7.2015     0.0000 
   O  11    4.9640     3.7750     7.3721     2.8984     0.0000 
   O  12    4.9697     3.7899     5.2536     2.8408     4.9616     0.0000 
   C  13    6.5902     5.1721     8.3886     1.4405     2.5230     4.2813 
   C  14    5.1681     4.2973     4.6450     4.2701     6.2391     1.4294 
   C  15    6.2379     4.9392     8.4433     2.5097     1.4249     5.1578 

              C  13      C  14      C  15
              ---------------------------------
   C  13    0.0000 
   C  14    5.7106     0.0000 
   C  15    1.4766     6.5533     0.0000 



ATOMIC CHARGES
   C   1    0.2061559956
   C   2    0.1769716680
   C   3    0.1769716680
   C   4    0.0414816166
   C   5    0.0601055811
   C   6    0.0601055811
   N   7   -0.1958933650
   C   8    0.0972221257
   S   9    0.0206658443
   O  10   -0.4653820833
   O  11   -0.4682114831
   O  12   -0.4682114831
   C  13    0.2527710104
   C  14    0.2526236619
   C  15    0.2526236619


BOND ANGLES
   2    1    3  Car  Car  Car    120.286
   2    1   10  Car  Car   O3    120.766
   3    1   10  Car  Car   O3    118.948
   1    2    6  Car  Car  Car    120.315
   1    2   11  Car  Car   O3    120.555
   6    2   11  Car  Car   O3    119.129
   1    3    5  Car  Car  Car    119.646
   1    3   12  Car  Car   O3    119.956
   5    3   12  Car  Car   O3    120.398
   7    4    9   N2   C1   S2    179.892
   3    5    8  Car  Car  Car    120.398
   2    6    8  Car  Car  Car    118.894
   4    7    8   C1   N2  Car    109.584
   5    8    7  Car  Car   N2    119.769
   6    8    7  Car  Car   N2    119.770
   5    8    6  Car  Car  Car    120.460
   1   10   13  Car   O3   C3    119.569
   2   11   15  Car   O3   C3    119.601
   3   12   14  Car   O3   C3    119.860


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