
 Chloromethyl Thienyl Ketone deriv. 9

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.3601   -0.1607   -0.2406 C   0  0  0  0  0
    1.8526   -0.2275   -0.1305 C   0  0  0  0  0
    2.7692    0.8147   -0.0436 C   0  0  0  0  0
    4.1068    0.2879    0.0267 C   0  0  0  0  0
    4.1678   -1.0939    0.0148 C   0  0  0  0  0
    2.6082   -1.7626   -0.1020 S   0  0  0  0  0
    5.3856   -1.9009    0.0824 C   0  0  0  0  0
    6.4989   -1.3662    0.1218 O   0  0  0  0  0
    5.2949   -3.4135    0.1140 C   0  0  0  0  0
    4.9717   -3.9524    1.7727 Cl  0  0  0  0  0
    2.3889    2.2430   -0.0283 C   0  0  0  0  0
    1.2068    2.5919   -0.0987 O   0  0  0  0  0
    3.4699    3.2958    0.0874 C   0  0  0  0  0
    4.1845    3.5859   -1.5087 Cl  0  0  0  0  0
    0.0713    0.3680   -1.1549 H   0  0  0  0  0
   -0.0629    0.3664    0.6205 H   0  0  0  0  0
   -0.1002   -1.1538   -0.2755 H   0  0  0  0  0
    5.0090    0.8884    0.0866 H   0  0  0  0  0
    6.2555   -3.8353   -0.1980 H   0  0  0  0  0
    4.5299   -3.8003   -0.5630 H   0  0  0  0  0
    4.2480    2.9972    0.7943 H   0  0  0  0  0
    3.0295    4.2314    0.4451 H   0  0  0  0  0
  1  2  1  0  0  0
  1 15  1  0  0  0
  1 16  1  0  0  0
  1 17  1  0  0  0
  2  3  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  3 11  1  0  0  0
  4  5  2  0  0  0
  4 18  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 19  1  0  0  0
  9 20  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 21  1  0  0  0
 13 22  1  0  0  0
M  END

>  <Chemical Name>
Chloromethyl Thienyl Ketone deriv. 9

>  <PubChem CID>
6539176

>  <Formula>
C9H8Cl2O2S

>  <Molecular Weight>
251.121000

>  <IUPAC Name>
2-chloro-1-[4-(2-chloroacetyl)-5-methylthiophen-2-yl]ethanone

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=C(C=C(S1)C(=O)CCl)C(=O)CCl

>  <Isomeric SMILES>
CC1=C(C=C(S1)C(=O)CCl)C(=O)CCl

>  <InChI Std. ID>
InChI=1S/C9H8Cl2O2S/c1-5-6(7(12)3-10)2-9(14-5)8(13)4-11/h2H,3-4H2,1H3

>  <InChI Key>
GJRQVIGIYKVADY-UHFFFAOYSA-N

