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Products Information


ID: 1701407913
Supplier:Focus Synthesis LLC.

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SMILES:c1(c(scc1)C)C=O	
FORMULA: C6H6OS
MASS: 126.1762
EXACT MASS: 126.0139358
INTERATOMIC DISTANCES

              C   1      C   2      S   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.8231     0.0000 
   S   3    1.3367     0.8289     0.0000 
   C   4    1.3328     1.3326     0.8221     0.0000 
   C   5    0.8288     1.3362     1.3354     0.8218     0.0000 
   C   6    0.8275     1.4090     2.1092     2.1536     1.5290     0.0000 
   O   7    1.5258     2.2186     2.8607     2.7502     1.9936     0.8246 
   C   8    1.5402     0.8250     1.3845     2.0868     2.1588     1.8272 
   H   9    1.3070     1.4147     2.2401     2.5597     2.1312     0.8229 

              O   7      C   8      H   9
              ---------------------------------
   O   7    0.0000 
   C   8    2.6398     0.0000 
   H   9    1.4294     1.4131     0.0000 



ATOMIC CHARGES
   C   1    0.0333466719
   C   2    0.0100827595
   S   3   -0.0906841020
   C   4    0.0352058068
   C   5    0.0096837480
   C   6    0.1515923824
   O   7   -0.2956534916
   C   8    0.0382423340
   H   9    0.1081838910


BOND ANGLES
   2    1    5  Car  Car  Car    107.975
   2    1    6  Car  Car   C2    117.231
   5    1    6  Car  Car   C2    134.794
   1    2    3  Car  Car   S2    108.034
   1    2    8  Car  Car   C3    138.294
   3    2    8   S2  Car   C3    113.672
   2    3    4  Car   S2  Car    107.639
   3    4    5   S2  Car  Car    108.656
   1    5    4  Car  Car  Car    107.696
   1    6    7  Car   C2   O2    134.914
   1    6    9  Car   C2   HC    104.727
   7    6    9   O2   C2   HC    120.359


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