
 168279-54-7

 31 32  0  0  0  0  0  0  0  0999 V2000
    2.1444    1.3458    0.4193 C   0  0  0  0  0
    3.2351    1.3313    1.4729 C   0  0  0  0  0
    3.9778    2.5554    1.4091 O   0  0  0  0  0
    5.0830    2.5539    0.6080 C   0  0  0  0  0
    5.4758    1.5757   -0.0178 O   0  0  0  0  0
    5.7468    3.8512    0.6206 C   0  0  0  0  0
    7.0406    4.1476    0.2148 C   0  0  0  0  0
    8.0551    3.1636   -0.3027 C   0  0  0  0  0
    9.4799    3.7005   -0.1460 C   0  0  0  0  0
    9.6178    5.1081   -0.7208 C   0  0  0  0  0
    8.6680    6.0887   -0.0443 C   0  0  0  0  0
    9.0087    7.2566    0.1305 O   0  0  0  0  0
    7.3485    5.5598    0.3266 C   0  0  0  0  0
    6.2659    6.2757    0.8042 C   0  0  0  0  0
    4.9286    5.2623    1.1332 S   0  0  0  0  0
    6.1089    8.0120    1.0529 S   0  0  0  0  0
    6.7748    8.1464    2.7254 C   0  0  0  0  0
    1.5310    0.4426    0.4809 H   0  0  0  0  0
    2.5732    1.4130   -0.5858 H   0  0  0  0  0
    1.4984    2.2210    0.5488 H   0  0  0  0  0
    3.8824    0.4540    1.3661 H   0  0  0  0  0
    2.7858    1.2791    2.4698 H   0  0  0  0  0
    7.9808    2.2128    0.2370 H   0  0  0  0  0
    7.8466    2.9642   -1.3610 H   0  0  0  0  0
    9.7454    3.7177    0.9188 H   0  0  0  0  0
   10.1838    3.0245   -0.6432 H   0  0  0  0  0
    9.4072    5.1138   -1.7960 H   0  0  0  0  0
   10.6436    5.4620   -0.5718 H   0  0  0  0  0
    6.7634    9.1955    3.0352 H   0  0  0  0  0
    7.8058    7.7831    2.7659 H   0  0  0  0  0
    6.1633    7.5724    3.4281 H   0  0  0  0  0
  1  2  1  0  0  0
  1 18  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  2  3  1  0  0  0
  2 21  1  0  0  0
  2 22  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6 15  1  0  0  0
  6  7  2  0  0  0
  7 13  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 23  1  0  0  0
  8 24  1  0  0  0
  9 10  1  0  0  0
  9 25  1  0  0  0
  9 26  1  0  0  0
 10 11  1  0  0  0
 10 27  1  0  0  0
 10 28  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 16  1  0  0  0
 16 17  1  0  0  0
 17 29  1  0  0  0
 17 30  1  0  0  0
 17 31  1  0  0  0
M  END

>  <Chemical Name>
168279-54-7

>  <PubChem CID>
2778748

>  <Formula>
C12H14O3S2

>  <Molecular Weight>
270.361000

>  <IUPAC Name>
ethyl 3-methylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCOC(=O)C1=C2CCCC(=O)C2=C(S1)SC

>  <Isomeric SMILES>
CCOC(=O)C1=C2CCCC(=O)C2=C(S1)SC

>  <InChI Std. ID>
InChI=1S/C12H14O3S2/c1-3-15-11(14)10-7-5-4-6-8(13)9(7)12(16-2)17-10/h3-6H2,1-2H3

>  <InChI Key>
BHVLZDJJLSBOHJ-UHFFFAOYSA-N

