
 4,6-dimethyl-2-({2-[(4-methylphenyl)sulfonyl]ethyl}sulfanyl)nicotinonitrile

 41 42  0  0  0  0  0  0  0  0999 V2000
    1.1027   -2.6671    0.9299 C   0  0  0  0  0
    2.4496   -2.1110    0.5699 C   0  0  0  0  0
    2.8268   -1.9565   -0.7710 C   0  0  0  0  0
    4.0869   -1.4529   -1.0978 C   0  0  0  0  0
    4.9779   -1.1184   -0.0759 C   0  0  0  0  0
    4.6141   -1.2563    1.2649 C   0  0  0  0  0
    3.3523   -1.7595    1.5836 C   0  0  0  0  0
    6.5882   -0.4887   -0.4887 S   0  0  0  0  0
    6.4882    0.1383   -1.7929 O   0  0  0  0  0
    7.0714    0.2554    0.6591 O   0  0  0  0  0
    7.5581   -1.9716   -0.6502 C   0  0  0  0  0
    8.9980   -1.6186   -0.9686 C   0  0  0  0  0
    9.9488   -3.1615   -1.2019 S   0  0  0  0  0
   11.5618   -2.4912   -1.6034 C   0  0  0  0  0
   12.4985   -3.2066   -2.3540 C   0  0  0  0  0
   13.7516   -2.6146   -2.6035 C   0  0  0  0  0
   14.0106   -1.3435   -2.0788 C   0  0  0  0  0
   13.0291   -0.7032   -1.3331 C   0  0  0  0  0
   11.8209   -1.2602   -1.0968 N   0  0  0  0  0
   13.2858    0.6550   -0.7516 C   0  0  0  0  0
   14.8116   -3.3126   -3.4125 C   0  0  0  0  0
   12.1970   -4.5105   -2.8696 C   0  0  0  0  0
   11.9900   -5.5652   -3.3069 N   0  0  0  0  0
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    2.1375   -2.2216   -1.5702 H   0  0  0  0  0
    4.3593   -1.3242   -2.1431 H   0  0  0  0  0
    5.2977   -0.9755    2.0632 H   0  0  0  0  0
    3.0715   -1.8716    2.6291 H   0  0  0  0  0
    7.1032   -2.5676   -1.4488 H   0  0  0  0  0
    7.4832   -2.5138    0.2986 H   0  0  0  0  0
    9.4303   -1.0353   -0.1491 H   0  0  0  0  0
    9.0567   -1.0210   -1.8847 H   0  0  0  0  0
   14.9677   -0.8560   -2.2460 H   0  0  0  0  0
   12.4200    1.0034   -0.1792 H   0  0  0  0  0
   13.4810    1.3774   -1.5500 H   0  0  0  0  0
   14.1474    0.6208   -0.0776 H   0  0  0  0  0
   15.7129   -2.6976   -3.5074 H   0  0  0  0  0
   14.4459   -3.5169   -4.4241 H   0  0  0  0  0
   15.1026   -4.2516   -2.9307 H   0  0  0  0  0
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  4 28  1  0  0  0
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 22 23  3  0  0  0
M  END

>  <Chemical Name>
4,6-dimethyl-2-({2-[(4-methylphenyl)sulfonyl]ethyl}sulfanyl)nicotinonitrile

>  <PubChem CID>
894037

>  <Formula>
C17H18N2O2S2

>  <Molecular Weight>
346.463000

>  <IUPAC Name>
4,6-dimethyl-2-[2-(4-methylphenyl)sulfonylethylsulfanyl]pyridine-3-carbonitrile

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC=C(C=C1)S(=O)(=O)CCSC2=C(C(=CC(=N2)C)C)C#N

>  <Isomeric SMILES>
CC1=CC=C(C=C1)S(=O)(=O)CCSC2=C(C(=CC(=N2)C)C)C#N

>  <InChI Std. ID>
InChI=1S/C17H18N2O2S2/c1-12-4-6-15(7-5-12)23(20,21)9-8-22-17-16(11-18)13(2)10-14(3)19-17/h4-7,10H,8-9H2,1-3H3

>  <InChI Key>
ABSLNFJKZQBBAX-UHFFFAOYSA-N

