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1-Methoxy-3-phenylsulfanyl-benzene
1-Methoxy-3-phenylsulfanyl-benzene ID: B184376
CAS:30723-54-7
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:S(c1cc(OC)ccc1)c1ccccc1	
FORMULA: C13H12OS
MASS: 216.2988
EXACT MASS: 216.0608860
INTERATOMIC DISTANCES

              S   1      C   2      C   3      C   4      C   5      O   6
              ------------------------------------------------------------------
   S   1    0.0000 
   C   2    0.8275     0.0000 
   C   3    1.4238     0.8167     0.0000 
   C   4    2.1783     1.4218     0.8239     0.0000 
   C   5    0.8305     1.4333     1.6466     2.4704     0.0000 
   O   6    2.8528     2.1754     1.4290     0.8250     2.9671     0.0000 
   C   7    2.1793     1.4250     1.6476     1.4306     2.8583     2.1850 
   C   8    1.4250     0.8233     1.4250     1.6500     2.1835     2.4751 
   C   9    2.4762     1.6487     1.4334     0.8321     2.9785     1.4348 
   C  10    1.4321     1.6497     1.4250     2.1744     0.8250     2.4633 
   C  11    1.4250     2.1793     2.4648     3.2887     0.8183     3.7672 
   C  12    3.5878     2.8472     2.1788     1.4254     3.7703     0.8218 
   C  13    2.1884     2.4766     2.1811     2.8500     1.4301     2.9614 
   C  14    2.1869     2.8626     2.9745     3.7782     1.4293     4.1198 
   C  15    2.4858     2.9836     2.8625     3.5960     1.6553     3.7754 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.8254     0.0000 
   C   9    0.8250     1.4316     0.0000 
   C  10    2.9715     2.4729     2.8583     0.0000 
   C  11    3.5883     2.8500     3.7768     1.4275     0.0000 
   C  12    2.4751     2.9723     1.6502     3.2850     4.5769     0.0000 
   C  13    3.7791     3.2999     3.5973     0.8269     1.6542     3.7636 
   C  14    4.2876     3.5964     4.3709     1.6565     0.8301     4.9415 
   C  15    4.3712     3.7869     4.2958     1.4375     1.4384     4.5845 

              C  13      C  14      C  15
              ---------------------------------
   C  13    0.0000 
   C  14    1.4388     0.0000 
   C  15    0.8326     0.8333     0.0000 



ATOMIC CHARGES
   S   1   -0.0868336537
   C   2    0.0324753524
   C   3    0.0433662015
   C   4    0.1392326333
   C   5    0.0294608118
   O   6   -0.4714103058
   C   7    0.0036242521
   C   8    0.0066770136
   C   9    0.0369332140
   C  10    0.0064756422
   C  11    0.0064756422
   C  12    0.2524668834
   C  13    0.0005119825
   C  14    0.0005119825
   C  15    0.0000323480


BOND ANGLES
   2    1    5  Car   S3  Car    119.652
   1    2    3   S3  Car  Car    119.984
   1    2    8   S3  Car  Car    119.365
   3    2    8  Car  Car  Car    120.651
   2    3    4  Car  Car  Car    120.132
   3    4    6  Car  Car   O3    120.138
   3    4    9  Car  Car  Car    119.899
   6    4    9   O3  Car  Car    119.963
   1    5   10   S3  Car  Car    119.782
   1    5   11   S3  Car  Car    119.604
  10    5   11  Car  Car  Car    120.614
   4    6   12  Car   O3   C3    119.892
   8    7    9  Car  Car  Car    120.321
   2    8    7  Car  Car  Car    119.611
   4    9    7  Car  Car  Car    119.387
   5   10   13  Car  Car  Car    119.923
   5   11   14  Car  Car  Car    120.245
  10   13   15  Car  Car  Car    120.045
  11   14   15  Car  Car  Car    119.711
  13   15   14  Car  Car  Car    119.462


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