
 79440-52-1

 35 35  0  0  0  0  0  0  0  0999 V2000
    5.1709   -0.7719   -2.5758 C   0  0  0  0  0
    3.9275   -0.0199   -2.0963 C   0  0  0  0  0
    3.2899   -0.6654   -0.8460 C   0  0  0  0  0
    2.7437   -2.0559   -1.0907 C   0  0  0  0  0
    3.5212   -3.1666   -0.7270 C   0  0  0  0  0
    3.0827   -4.4706   -0.9819 C   0  0  0  0  0
    1.8420   -4.6763   -1.6081 C   0  0  0  0  0
    1.0472   -3.5701   -1.9423 C   0  0  0  0  0
    1.4893   -2.2655   -1.6849 C   0  0  0  0  0
    0.7817   -1.1363   -2.0047 O   0  0  0  0  0
   -0.6272   -1.2848   -2.1549 C   0  0  0  0  0
    1.4663   -5.9783   -1.8301 O   0  0  0  0  0
    0.5230   -6.2079   -2.8681 C   0  0  0  0  0
    4.1721   -5.8174   -0.5221 S   0  0  0  0  0
    5.0261   -6.0107   -2.1060 C   0  0  0  0  0
    4.3219    1.3677   -1.8111 N   0  0  0  0  0
    5.6510   -0.2466   -3.4095 H   0  0  0  0  0
    4.9132   -1.7727   -2.9371 H   0  0  0  0  0
    5.9109   -0.8794   -1.7747 H   0  0  0  0  0
    3.2010    0.0020   -2.9168 H   0  0  0  0  0
    2.4762   -0.0313   -0.4694 H   0  0  0  0  0
    4.0225   -0.7005   -0.0279 H   0  0  0  0  0
    4.4893   -3.0105   -0.2542 H   0  0  0  0  0
    0.0828   -3.7271   -2.4068 H   0  0  0  0  0
   -1.0691   -1.7971   -1.2956 H   0  0  0  0  0
   -0.8670   -1.7995   -3.0907 H   0  0  0  0  0
   -1.0630   -0.2817   -2.2070 H   0  0  0  0  0
    0.4775   -7.2869   -3.0431 H   0  0  0  0  0
    0.8351   -5.7306   -3.8030 H   0  0  0  0  0
   -0.4775   -5.8796   -2.5710 H   0  0  0  0  0
    5.7566   -6.8210   -2.0258 H   0  0  0  0  0
    5.5569   -5.0913   -2.3688 H   0  0  0  0  0
    4.3180   -6.2585   -2.9024 H   0  0  0  0  0
    4.9764    1.3870   -1.0298 H   0  0  0  0  0
    3.5024    1.8939   -1.5076 H   0  0  0  0  0
  1  2  1  0  0  0
  1 17  1  0  0  0
  1 18  1  0  0  0
  1 19  1  0  0  0
  2 16  1  0  0  0
  2  3  1  0  0  0
  2 20  1  0  0  0
  3  4  1  0  0  0
  3 21  1  0  0  0
  3 22  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 23  1  0  0  0
  6  7  2  0  0  0
  6 14  1  0  0  0
  7  8  1  0  0  0
  7 12  1  0  0  0
  8  9  2  0  0  0
  8 24  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 11 25  1  0  0  0
 11 26  1  0  0  0
 11 27  1  0  0  0
 12 13  1  0  0  0
 13 28  1  0  0  0
 13 29  1  0  0  0
 13 30  1  0  0  0
 14 15  1  0  0  0
 15 31  1  0  0  0
 15 32  1  0  0  0
 15 33  1  0  0  0
 16 34  1  0  0  0
 16 35  1  0  0  0
M  END

>  <Chemical Name>
79440-52-1

>  <PubChem CID>
144891

>  <Formula>
C12H19NO2S

>  <Molecular Weight>
241.349000

>  <IUPAC Name>
1-(2,4-dimethoxy-5-methylsulfanylphenyl)propan-2-amine

>  <XlogP>
2.200

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(CC1=CC(=C(C=C1OC)OC)SC)N

>  <Isomeric SMILES>
CC(CC1=CC(=C(C=C1OC)OC)SC)N

>  <InChI Std. ID>
InChI=1S/C12H19NO2S/c1-8(13)5-9-6-12(16-4)11(15-3)7-10(9)14-2/h6-8H,5,13H2,1-4H3

>  <InChI Key>
BEMIKIUJWHLJTP-UHFFFAOYSA-N

