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3,4-DIMETHOXYPHENETHYL ISOTHIOCYANATE
3,4-DIMETHOXYPHENETHYL ISOTHIOCYANATE
ID: BP-11159
CAS:21714-25-0
Supplier:BroadPharm

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SMILES:C(=S)=NCCc1cc(c(cc1)OC)OC	
FORMULA: C11H13NO2S
MASS: 223.2914
EXACT MASS: 223.0666997
INTERATOMIC DISTANCES

              C   1      C   2      S   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    6.2983     0.0000 
   S   3    1.2403     7.2956     0.0000 
   N   4    1.2319     5.4113     2.4722     0.0000 
   C   5    6.3717     1.2310     7.2192     5.6784     0.0000 
   C   6    5.2775     1.2467     6.3577     4.2940     2.1400     0.0000 
   C   7    5.4658     2.1512     6.1936     4.9528     1.2473     2.4765 
   C   8    4.1468     2.1537     5.1740     3.2793     2.4791     1.2334 
   C   9    4.2584     2.4823     5.0665     3.7045     2.1537     2.1341 
   O  10    7.4100     1.2356     8.4539     6.4451     2.1405     2.1511 
   O  11    7.5523     2.1431     8.3389     6.9078     1.2481     3.2816 
   C  12    2.0210     4.2862     3.1169     1.2439     4.4578     3.2601 
   C  13    3.1910     3.2710     4.3356     2.1642     3.7008     2.1298 
   C  14    7.6572     2.1523     8.7895     6.5733     3.2785     2.4925 
   C  15    7.9133     3.2777     8.5477     7.4398     2.1553     4.2953 

              C   7      C   8      C   9      O  10      O  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.1499     0.0000 
   C   9    1.2484     1.2310     0.0000 
   O  10    3.2828     3.2802     3.7179     0.0000 
   O  11    2.1600     3.7271     3.2961     2.4738     0.0000 
   C  12    3.7093     2.1325     2.4609     5.3890     5.6781     0.0000 
   C  13    3.2641     1.2217     2.1206     4.2810     4.9489     1.2313 
   C  14    4.3035     3.7259     4.4729     1.2433     3.7171     5.6727 
   C  15    2.4870     4.4769     3.7353     3.7178     1.2440     6.1962 

              C  13      C  14      C  15
              ---------------------------------
   C  13    0.0000 
   C  14    4.4666     0.0000 
   C  15    5.6702     4.9611     0.0000 



ATOMIC CHARGES
   C   1    0.0365155290
   C   2    0.1720711183
   S   3    0.0202844233
   N   4   -0.2217517826
   C   5    0.1723642150
   C   6    0.0358489206
   C   7    0.0397258769
   C   8   -0.0169345034
   C   9   -0.0008859300
   O  10   -0.4683817991
   O  11   -0.4683716645
   C  12    0.1407059864
   C  13    0.0535685776
   C  14    0.2526204201
   C  15    0.2526206124


BOND ANGLES
   3    1    4   S2   C1   N2    179.814
   6    2   10  Car  Car   O3    120.125
   5    2    6  Car  Car  Car    119.467
   5    2   10  Car  Car   O3    120.408
   1    4   12   C1   N2   C3    109.439
   7    5   11  Car  Car   O3    119.904
   2    5    7  Car  Car  Car    120.452
   2    5   11  Car  Car   O3    119.644
   2    6    8  Car  Car  Car    120.542
   5    7    9  Car  Car  Car    119.299
   6    8   13  Car  Car   C3    120.336
   6    8    9  Car  Car  Car    119.991
   9    8   13  Car  Car   C3    119.673
   7    9    8  Car  Car  Car    120.250
   2   10   14  Car   O3   C3    120.508
   5   11   15  Car   O3   C3    119.736
   4   12   13   N2   C3   C3    121.939
   8   13   12  Car   C3   C3    120.761


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