
 172516-44-8

 46 47  0  0  0  0  0  0  0  0999 V2000
    5.3390   -1.2424   -1.9527 C   0  0  0  0  0
    4.6853   -0.1874   -2.8368 C   0  0  0  0  0
    4.9728    1.2627   -2.4062 C   0  0  0  0  0
    4.4531    2.2269   -3.4747 C   0  0  0  0  0
    4.1962    1.6099   -0.7805 S   0  0  0  0  0
    4.7812    3.2380   -0.4543 C   0  0  0  0  0
    4.0965    4.4334   -0.5705 C   0  0  0  0  0
    4.9188    5.5561   -0.1689 C   0  0  0  0  0
    6.2042    5.1731    0.1956 C   0  0  0  0  0
    6.3732    3.4711    0.1163 S   0  0  0  0  0
    7.3184    6.0258    0.5983 C   0  0  0  0  0
    7.2944    7.2523    0.6053 O   0  0  0  0  0
    8.4085    5.2887    0.9595 O   0  0  0  0  0
    9.5718    6.0213    1.3687 C   0  0  0  0  0
   10.4136    6.3833    0.1596 C   0  0  0  0  0
    4.3764    6.9621   -0.1910 C   0  0  0  0  0
    2.8334    6.9969   -0.0506 C   0  0  0  0  0
    2.1807    6.0397   -1.0712 C   0  0  0  0  0
    2.7140    4.6139   -1.0310 C   0  0  0  0  0
    2.0142    3.6981   -1.4602 O   0  0  0  0  0
    2.3401    8.4282   -0.3359 C   0  0  0  0  0
    2.4086    6.6259    1.3857 C   0  0  0  0  0
    5.1656   -2.2385   -2.3730 H   0  0  0  0  0
    4.9299   -1.2386   -0.9386 H   0  0  0  0  0
    6.4205   -1.0860   -1.8917 H   0  0  0  0  0
    3.6037   -0.3687   -2.8818 H   0  0  0  0  0
    5.0629   -0.3335   -3.8569 H   0  0  0  0  0
    6.0569    1.3927   -2.3088 H   0  0  0  0  0
    3.3648    2.1651   -3.5841 H   0  0  0  0  0
    4.8962    1.9906   -4.4485 H   0  0  0  0  0
    4.7217    3.2648   -3.2551 H   0  0  0  0  0
   10.1451    5.3640    2.0306 H   0  0  0  0  0
    9.3010    6.9086    1.9518 H   0  0  0  0  0
   10.6595    5.4878   -0.4208 H   0  0  0  0  0
   11.3429    6.8717    0.4662 H   0  0  0  0  0
    9.8696    7.0572   -0.5098 H   0  0  0  0  0
    4.8213    7.5594    0.6125 H   0  0  0  0  0
    4.6772    7.4207   -1.1424 H   0  0  0  0  0
    2.3441    6.4061   -2.0935 H   0  0  0  0  0
    1.0963    5.9978   -0.9059 H   0  0  0  0  0
    2.6051    8.7454   -1.3507 H   0  0  0  0  0
    2.7821    9.1461    0.3640 H   0  0  0  0  0
    1.2502    8.4964   -0.2414 H   0  0  0  0  0
    2.7154    5.6128    1.6643 H   0  0  0  0  0
    1.3200    6.6798    1.4994 H   0  0  0  0  0
    2.8518    7.3141    2.1145 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  2 27  1  0  0  0
  3  5  1  0  0  0
  3  4  1  0  0  0
  3 28  1  0  0  0
  4 29  1  0  0  0
  4 30  1  0  0  0
  4 31  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 10  1  0  0  0
  7 19  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 16  1  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 32  1  0  0  0
 14 33  1  0  0  0
 15 34  1  0  0  0
 15 35  1  0  0  0
 15 36  1  0  0  0
 16 17  1  0  0  0
 16 37  1  0  0  0
 16 38  1  0  0  0
 17 18  1  0  0  0
 17 22  1  0  0  0
 17 21  1  0  0  0
 18 19  1  0  0  0
 18 39  1  0  0  0
 18 40  1  0  0  0
 19 20  2  0  0  0
 21 41  1  0  0  0
 21 42  1  0  0  0
 21 43  1  0  0  0
 22 44  1  0  0  0
 22 45  1  0  0  0
 22 46  1  0  0  0
M  END

>  <Chemical Name>
172516-44-8

>  <PubChem CID>
2778735

>  <Formula>
C17H24O3S2

>  <Molecular Weight>
340.496000

>  <IUPAC Name>
ethyl 3-butan-2-ylsulfanyl-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCC(C)SC1=C2C(=C(S1)C(=O)OCC)CC(CC2=O)(C)C

>  <Isomeric SMILES>
CCC(C)SC1=C2C(=C(S1)C(=O)OCC)CC(CC2=O)(C)C

>  <InChI Std. ID>
InChI=1S/C17H24O3S2/c1-6-10(3)21-16-13-11(8-17(4,5)9-12(13)18)14(22-16)15(19)20-7-2/h10H,6-9H2,1-5H3

>  <InChI Key>
AMPIBRMRXUZXOA-UHFFFAOYSA-N

