
 dithiipin-1,1,4,4-tetroxide analogue 7

 32 33  0  0  0  0  0  0  0  0999 V2000
    1.1210    0.4281    1.2279 C   0  0  0  0  0
    2.5225    0.4174    0.6925 C   0  0  0  0  0
    3.5149   -0.3191    1.3497 C   0  0  0  0  0
    4.8242   -0.3366    0.8635 C   0  0  0  0  0
    5.1612    0.3876   -0.2876 C   0  0  0  0  0
    4.1652    1.1126   -0.9541 C   0  0  0  0  0
    2.8570    1.1309   -0.4635 C   0  0  0  0  0
    6.5250    0.3302   -0.8286 C   0  0  0  0  0
    6.8369   -0.6234   -1.7143 C   0  0  0  0  0
    8.3574   -0.9225   -2.4549 S   0  0  0  0  0
    8.5203    0.0184   -3.5451 O   0  0  0  0  0
    8.4262   -2.3466   -2.7193 O   0  0  0  0  0
    9.5955   -0.5772   -1.2420 C   0  0  0  0  0
    9.9867    0.8904   -1.1678 C   0  0  0  0  0
    8.8353    1.8847   -1.1599 C   0  0  0  0  0
    7.5351    1.4838   -0.0343 S   0  0  0  0  0
    6.8055    2.7236    0.1559 O   0  0  0  0  0
    8.1509    0.8297    1.1080 O   0  0  0  0  0
    0.6954   -0.5797    1.1880 H   0  0  0  0  0
    0.4735    1.0918    0.6457 H   0  0  0  0  0
    1.1151    0.7812    2.2642 H   0  0  0  0  0
    3.2729   -0.8815    2.2494 H   0  0  0  0  0
    5.5756   -0.9150    1.3982 H   0  0  0  0  0
    4.3976    1.6824   -1.8514 H   0  0  0  0  0
    2.1021    1.7120   -0.9890 H   0  0  0  0  0
    6.0597   -1.2979   -2.0590 H   0  0  0  0  0
   10.4802   -1.1590   -1.5270 H   0  0  0  0  0
    9.2604   -0.9832   -0.2837 H   0  0  0  0  0
   10.6385    1.1362   -2.0156 H   0  0  0  0  0
   10.5996    1.0332   -0.2692 H   0  0  0  0  0
    9.2280    2.8578   -0.8403 H   0  0  0  0  0
    8.3952    2.0512   -2.1463 H   0  0  0  0  0
  1  2  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 22  1  0  0  0
  4  5  2  0  0  0
  4 23  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 24  1  0  0  0
  7 25  1  0  0  0
  8  9  2  0  0  0
  8 16  1  0  0  0
  9 10  1  0  0  0
  9 26  1  0  0  0
 10 13  1  0  0  0
 10 12  2  0  0  0
 10 11  2  0  0  0
 13 14  1  0  0  0
 13 27  1  0  0  0
 13 28  1  0  0  0
 14 15  1  0  0  0
 14 29  1  0  0  0
 14 30  1  0  0  0
 15 16  1  0  0  0
 15 31  1  0  0  0
 15 32  1  0  0  0
 16 18  2  0  0  0
 16 17  2  0  0  0
M  END

>  <Chemical Name>
dithiipin-1,1,4,4-tetroxide analogue 7

>  <PubChem CID>
9947811

>  <Formula>
C12H14O4S2

>  <Molecular Weight>
286.360000

>  <IUPAC Name>
2-(4-methylphenyl)-6,7-dihydro-5H-1,4-dithiepine 1,1,4,4-tetraoxide

>  <XlogP>
1.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=CC=C(C=C1)C2=CS(=O)(=O)CCCS2(=O)=O

>  <Isomeric SMILES>
CC1=CC=C(C=C1)C2=CS(=O)(=O)CCCS2(=O)=O

>  <InChI Std. ID>
InChI=1S/C12H14O4S2/c1-10-3-5-11(6-4-10)12-9-17(13,14)7-2-8-18(12,15)16/h3-6,9H,2,7-8H2,1H3

>  <InChI Key>
KZYCUCAZAITGMW-UHFFFAOYSA-N

