
 Chloromethyl Thienyl Ketone deriv. 5

 14 14  0  0  0  0  0  0  0  0999 V2000
    0.5148    2.0698    1.3392 C   0  0  0  0  0
   -0.4686    1.2870    0.4933 C   0  0  0  0  0
   -0.1030    0.2343   -0.0327 O   0  0  0  0  0
   -1.8173    1.8046    0.2333 C   0  0  0  0  0
   -2.9638    1.0383    0.3624 C   0  0  0  0  0
   -4.3967    1.8725   -0.0078 S   0  0  0  0  0
   -3.5282    3.2776   -0.3607 C   0  0  0  0  0
   -2.1697    3.1328   -0.2073 C   0  0  0  0  0
   -1.0245    4.3660   -0.5458 Cl  0  0  0  0  0
   -4.3935    4.6769   -0.8677 Cl  0  0  0  0  0
   -3.0271   -0.7515    0.9441 Br  0  0  0  0  0
   -0.2581    2.7136    2.8009 Cl  0  0  0  0  0
    1.3139    1.3982    1.6669 H   0  0  0  0  0
    0.9627    2.8832    0.7653 H   0  0  0  0  0
  1 12  1  0  0  0
  1  2  1  0  0  0
  1 13  1  0  0  0
  1 14  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4  8  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 11  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 10  1  0  0  0
  8  9  1  0  0  0
M  END

>  <Chemical Name>
Chloromethyl Thienyl Ketone deriv. 5

>  <PubChem CID>
6539169

>  <Formula>
C6H2BrCl3OS

>  <Molecular Weight>
308.395000

>  <IUPAC Name>
1-(2-bromo-4,5-dichlorothiophen-3-yl)-2-chloroethanone

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C(C(=O)C1=C(SC(=C1Cl)Cl)Br)Cl

>  <Isomeric SMILES>
C(C(=O)C1=C(SC(=C1Cl)Cl)Br)Cl

>  <InChI Std. ID>
InChI=1S/C6H2BrCl3OS/c7-5-3(2(11)1-8)4(9)6(10)12-5/h1H2

>  <InChI Key>
MMPGUTMCAGDIPN-UHFFFAOYSA-N

