
 20036-97-9

 27 28  0  0  0  0  0  0  0  0999 V2000
    2.2718   -0.0743    2.7562 C   0  0  0  0  0
    3.2744    0.5513    1.8238 C   0  0  0  0  0
    3.0545    1.6200    1.2661 O   0  0  0  0  0
    4.4477   -0.1724    1.7535 N   0  0  0  0  0
    5.5040    0.2208    0.9601 C   0  0  0  0  0
    5.6266    0.8507   -0.2613 C   0  0  0  0  0
    7.0103    1.0696   -0.5948 C   0  0  0  0  0
    7.8504    0.6169    0.4067 C   0  0  0  0  0
    7.0106   -0.1882    1.6448 S   0  0  0  0  0
    9.3432    0.7374    0.4099 C   0  0  0  0  0
    9.8057    1.7204   -0.6767 C   0  0  0  0  0
    9.0577    1.4944   -1.9975 C   0  0  0  0  0
    7.5463    1.7274   -1.8366 C   0  0  0  0  0
    4.5387    1.1778   -1.1426 C   0  0  0  0  0
    3.7174    1.4104   -1.9271 N   0  0  0  0  0
    1.3102    0.4368    2.6550 H   0  0  0  0  0
    2.6201    0.0183    3.7885 H   0  0  0  0  0
    2.1321   -1.1292    2.5044 H   0  0  0  0  0
    4.6757   -0.7808    2.5301 H   0  0  0  0  0
    9.7026    1.0834    1.3861 H   0  0  0  0  0
    9.7844   -0.2488    0.2225 H   0  0  0  0  0
    9.6320    2.7508   -0.3398 H   0  0  0  0  0
   10.8851    1.6128   -0.8308 H   0  0  0  0  0
    9.2375    0.4666   -2.3388 H   0  0  0  0  0
    9.4508    2.1623   -2.7719 H   0  0  0  0  0
    7.0296    1.3453   -2.7245 H   0  0  0  0  0
    7.3481    2.8044   -1.7763 H   0  0  0  0  0
  1  2  1  0  0  0
  1 16  1  0  0  0
  1 17  1  0  0  0
  1 18  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4  5  1  0  0  0
  4 19  1  0  0  0
  5  6  2  0  0  0
  5  9  1  0  0  0
  6  7  1  0  0  0
  6 14  1  0  0  0
  7 13  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
 10 11  1  0  0  0
 10 20  1  0  0  0
 10 21  1  0  0  0
 11 12  1  0  0  0
 11 22  1  0  0  0
 11 23  1  0  0  0
 12 13  1  0  0  0
 12 24  1  0  0  0
 12 25  1  0  0  0
 13 26  1  0  0  0
 13 27  1  0  0  0
 14 15  3  0  0  0
M  END

>  <Chemical Name>
20036-97-9

>  <PubChem CID>
290230

>  <Formula>
C11H12N2OS

>  <Molecular Weight>
220.290000

>  <IUPAC Name>
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(=O)NC1=C(C2=C(S1)CCCC2)C#N

>  <Isomeric SMILES>
CC(=O)NC1=C(C2=C(S1)CCCC2)C#N

>  <InChI Std. ID>
InChI=1S/C11H12N2OS/c1-7(14)13-11-9(6-12)8-4-2-3-5-10(8)15-11/h2-5H2,1H3,(H,13,14)

>  <InChI Key>
PMJUHOMXJHGRKV-UHFFFAOYSA-N

