
 MLS003115736

 27 28  0  0  0  0  0  0  0  0999 V2000
    2.3655   -1.2484    0.9339 C   0  0  0  0  0
    2.6472    0.1432    0.3864 C   0  0  0  0  0
    1.6006    1.2151    0.8113 C   0  0  0  0  0
    2.8303    1.9892    1.3210 C   0  0  0  0  0
    3.1200    3.1288    1.5879 O   0  0  0  0  0
    3.6052    0.8729    1.2487 N   0  0  0  0  0
    3.0230    0.1962   -1.1014 C   0  0  0  0  0
    4.6498   -0.5534   -1.4341 S   0  0  0  0  0
    4.7087   -0.3803   -3.2088 C   0  0  0  0  0
    4.8514   -1.5234   -4.0012 C   0  0  0  0  0
    4.9110   -1.4151   -5.3926 C   0  0  0  0  0
    4.8364   -0.1623   -5.9988 C   0  0  0  0  0
    4.7094    0.9829   -5.2148 C   0  0  0  0  0
    4.6510    0.8750   -3.8233 C   0  0  0  0  0
    2.1021   -1.2190    1.9976 H   0  0  0  0  0
    3.2324   -1.9096    0.8343 H   0  0  0  0  0
    1.5274   -1.7105    0.4010 H   0  0  0  0  0
    0.9045    0.9362    1.6079 H   0  0  0  0  0
    1.0608    1.7099    0.0003 H   0  0  0  0  0
    4.6016    0.9874    1.1061 H   0  0  0  0  0
    3.0501    1.2362   -1.4454 H   0  0  0  0  0
    2.2608   -0.3221   -1.6943 H   0  0  0  0  0
    4.9180   -2.5074   -3.5429 H   0  0  0  0  0
    5.0208   -2.3085   -6.0020 H   0  0  0  0  0
    4.8868   -0.0777   -7.0815 H   0  0  0  0  0
    4.6646    1.9617   -5.6857 H   0  0  0  0  0
    4.5751    1.7819   -3.2292 H   0  0  0  0  0
  1  2  1  0  0  0
  1 15  1  0  0  0
  1 16  1  0  0  0
  1 17  1  0  0  0
  2  6  1  0  0  0
  2  3  1  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 18  1  0  0  0
  3 19  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6 20  1  0  0  0
  7  8  1  0  0  0
  7 21  1  0  0  0
  7 22  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 23  1  0  0  0
 11 12  2  0  0  0
 11 24  1  0  0  0
 12 13  1  0  0  0
 12 25  1  0  0  0
 13 14  2  0  0  0
 13 26  1  0  0  0
 14 27  1  0  0  0
M  END

>  <Chemical Name>
MLS003115736

>  <PubChem CID>
326887

>  <Formula>
C11H13NOS

>  <Molecular Weight>
207.291000

>  <IUPAC Name>
4-methyl-4-(phenylsulfanylmethyl)azetidin-2-one

>  <XlogP>
1.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC1(CC(=O)N1)CSC2=CC=CC=C2

>  <Isomeric SMILES>
CC1(CC(=O)N1)CSC2=CC=CC=C2

>  <InChI Std. ID>
InChI=1S/C11H13NOS/c1-11(7-10(13)12-11)8-14-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,12,13)

>  <InChI Key>
HWNBODVECSTPNY-UHFFFAOYSA-N

