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3-(3-methoxyphenyl)-1,2,4-thiadiazol-5(4H)-one
3-(3-methoxyphenyl)-1,2,4-thiadiazol-5(4H)-one
ID: BP-11675
Supplier:BroadPharm

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SMILES:c1cc(cc(c1)c1[nH]c(=O)sn1)OC	
FORMULA: C9H8N2O2S
MASS: 208.2370
EXACT MASS: 208.0306485
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.6000     0.0000 
   C   3    1.0392     0.6000     0.0000 
   C   4    1.2000     1.0392     0.6000     0.0000 
   C   5    1.0392     1.2000     1.0392     0.6000     0.0000 
   C   6    0.6000     1.0392     1.2000     1.0392     0.6000     0.0000 
   C   7    1.5854     1.7979     1.5855     1.0375     0.5979     1.0374 
   N   8    2.1058     2.2046     1.8508     1.2510     1.0673     1.6043 
   C   9    2.5561     2.7377     2.4311     1.8344     1.5505     1.9971 
   S  10    2.4311     2.7377     2.5562     1.9971     1.5505     1.8344 
   N  11    1.8509     2.2047     2.1059     1.6044     1.0674     1.2510 
   O  12    3.1321     3.2705     2.9080     2.3087     2.1082     2.5854 
   O  13    1.5828     1.0349     0.5953     1.0355     1.5832     1.7953 
   C  14    2.0723     1.5816     1.0331     1.1943     1.7943     2.1572 

              C   7      N   8      C   9      S  10      N  11      O  12
              ------------------------------------------------------------------
   C   7    0.0000 
   N   8    0.6000     0.0000 
   C   9    0.9708     0.6000     0.0000 
   S  10    0.9708     0.9708     0.6000     0.0000 
   N  11    0.6000     0.9709     0.9708     0.6000     0.0000 
   O  12    1.5506     1.0674     0.5980     1.0674     1.5506     0.0000 
   O  13    2.0729     2.2178     2.8169     3.0293     2.6322     3.2260 
   C  14    2.1570     2.1356     2.7254     3.0481     2.7524     3.0408 

              O  13      C  14
              ----------------------
   O  13    0.0000 
   C  14    0.5979     0.0000 



ATOMIC CHARGES
   C   1    0.0032115557
   C   2    0.0369027676
   C   3    0.1388328356
   C   4    0.0399644277
   C   5    0.0395297165
   C   6    0.0032679308
   C   7    0.1736956098
   N   8   -0.1812381311
   C   9    0.3293110624
   S  10    0.0768155709
   N  11   -0.1853134921
   O  12   -0.2560207904
   O  13   -0.4714256421
   C  14    0.2524665786


BOND ANGLES
   2    1    6  Car  Car  Car    120.001
   1    2    3  Car  Car  Car    120.001
   4    3   13  Car  Car   O3    120.058
   2    3    4  Car  Car  Car    119.999
   2    3   13  Car  Car   O3    119.943
   3    4    5  Car  Car  Car    120.001
   4    5    6  Car  Car  Car    120.001
   4    5    7  Car  Car  Car    120.004
   6    5    7  Car  Car  Car    119.995
   1    6    5  Car  Car  Car    119.999
   5    7    8  Car  Car  Nar    125.990
   5    7   11  Car  Car  Nar    126.002
   8    7   11  Nar  Car  Nar    108.008
   7    8    9  Car  Nar  Car    107.995
   8    9   10  Nar  Car   S2    107.999
   8    9   12  Nar  Car   O2    126.001
  10    9   12   S2  Car   O2    126.000
   9   10   11  Car   S2  Nar    108.005
   7   11   10  Car  Nar   S2    107.994
   3   13   14  Car   O3   C3    119.946


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