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3,5-Dichlorophenylthioethanol
3,5-Dichlorophenylthioethanol ID: API-29023
CAS:101079-86-1
Supplier:APIchem

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SMILES:c1(cc(cc(c1)Cl)Cl)SCCO	ChemMol.com
FORMULA: C8H8Cl2OS
MASS: 223.1195
EXACT MASS: 221.9672912
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.2864     0.0000 
   C   3    1.2843     1.2875     0.0000 
   C   4    0.7391     1.4879     0.7458     0.0000 
   C   5    0.7426     0.7458     1.4879     1.2875     0.0000 
   C   6    1.4875     0.7468     0.7432     1.2915     1.2935     0.0000 
   S   7    0.7458     1.9673     1.9660     1.2843     1.2864     2.2333 
  Cl   8    1.9673     1.9693     0.7468     1.2935     2.2347     1.2875 
  Cl   9    1.9646     0.7396     1.9612     2.2275     1.2894     1.2833 
   O  10    2.5707     3.3986     3.8550     3.2309     2.6700     3.9294 
   C  11    1.2864     2.2250     2.5707     1.9610     1.4792     2.6790 
   C  12    1.9673     2.9708     3.2378     2.5707     2.2250     3.4076 

              S   7     Cl   8     Cl   9      O  10      C  11      C  12
              ------------------------------------------------------------------
   S   7    0.0000 
  Cl   8    2.5778     0.0000 
  Cl   9    2.5757     2.5708     0.0000 
   O  10    1.9610     4.5181     3.7125     0.0000 
   C  11    0.7426     3.2400     2.6770     1.2843     0.0000 
   C  12    1.2864     3.8642     3.4060     0.7391     0.7458     0.0000 




ATOMIC CHARGES
   C   1    0.0269750943
   C   2    0.0589982565
   C   3    0.0589982565
   C   4    0.0175954914
   C   5    0.0175954914
   C   6    0.0228159773
   S   7   -0.1108520343
  Cl   8   -0.0822006520
  Cl   9   -0.0822006520
   O  10   -0.2194317176
   C  11    0.0976619831
   C  12    0.1940445053


BOND ANGLES
   4    1    5  Car  Car  Car    120.665
   4    1    7  Car  Car   S3    119.746
   5    1    7  Car  Car   S3    119.589
   5    2    6  Car  Car  Car    120.143
   5    2    9  Car  Car   Cl    120.466
   6    2    9  Car  Car   Cl    119.392
   4    3    8  Car  Car   Cl    120.143
   4    3    6  Car  Car  Car    120.301
   6    3    8  Car  Car   Cl    119.556
   1    4    3  Car  Car  Car    119.746
   1    5    2  Car  Car  Car    119.589
   2    6    3  Car  Car  Car    119.556
   1    7   11  Car   S3   C3    119.589
   7   11   12   S3   C3   C3    119.589
  10   12   11   O3   C3   C3    119.746


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