
 Pyrrolidine, 1-[[4-[(4-methoxyphenyl)thio]phenyl]methyl]-

 42 44  0  0  0  0  0  0  0  0999 V2000
    4.0066    0.3019    3.9961 C   0  0  0  0  0
    4.4756    1.6197    4.2590 O   0  0  0  0  0
    4.5550    2.4453    3.1715 C   0  0  0  0  0
    3.7646    2.3455    2.0262 C   0  0  0  0  0
    3.9348    3.2549    0.9768 C   0  0  0  0  0
    4.8981    4.2638    1.0630 C   0  0  0  0  0
    5.6666    4.3794    2.2233 C   0  0  0  0  0
    5.4895    3.4766    3.2742 C   0  0  0  0  0
    5.1114    5.4000   -0.2923 S   0  0  0  0  0
    6.7590    4.9802   -0.8395 C   0  0  0  0  0
    7.7453    5.9688   -0.8551 C   0  0  0  0  0
    9.0307    5.6770   -1.3257 C   0  0  0  0  0
    9.3454    4.3934   -1.7915 C   0  0  0  0  0
    8.3539    3.4037   -1.7648 C   0  0  0  0  0
    7.0690    3.6958   -1.2944 C   0  0  0  0  0
   10.7094    4.1079   -2.3849 C   0  0  0  0  0
   11.4094    2.9780   -1.7634 N   0  0  0  0  0
   12.6144    2.6225   -2.5225 C   0  0  0  0  0
   13.4977    1.9480   -1.4940 C   0  0  0  0  0
   13.2760    2.8094   -0.2683 C   0  0  0  0  0
   11.8168    3.2386   -0.3745 C   0  0  0  0  0
    4.1547   -0.2915    4.9032 H   0  0  0  0  0
    4.5797   -0.1698    3.1901 H   0  0  0  0  0
    2.9354    0.2998    3.7707 H   0  0  0  0  0
    2.9987    1.5838    1.9270 H   0  0  0  0  0
    3.3095    3.1666    0.0909 H   0  0  0  0  0
    6.4101    5.1664    2.3191 H   0  0  0  0  0
    6.0933    3.5698    4.1735 H   0  0  0  0  0
    7.5221    6.9759   -0.5129 H   0  0  0  0  0
    9.7775    6.4674   -1.3393 H   0  0  0  0  0
    8.5788    2.4016   -2.1231 H   0  0  0  0  0
    6.3156    2.9130   -1.3001 H   0  0  0  0  0
   11.3337    5.0105   -2.3454 H   0  0  0  0  0
   10.5455    3.8956   -3.4513 H   0  0  0  0  0
   13.1250    3.5107   -2.9174 H   0  0  0  0  0
   12.3810    1.9545   -3.3572 H   0  0  0  0  0
   13.1631    0.9211   -1.3055 H   0  0  0  0  0
   14.5489    1.9203   -1.7974 H   0  0  0  0  0
   13.4940    2.2751    0.6612 H   0  0  0  0  0
   13.9255    3.6922   -0.3171 H   0  0  0  0  0
   11.1967    2.6276    0.2915 H   0  0  0  0  0
   11.7126    4.2842   -0.0644 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 25  1  0  0  0
  5  6  2  0  0  0
  5 26  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 27  1  0  0  0
  8 28  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 29  1  0  0  0
 12 13  2  0  0  0
 12 30  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 31  1  0  0  0
 15 32  1  0  0  0
 16 17  1  0  0  0
 16 33  1  0  0  0
 16 34  1  0  0  0
 17 21  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 35  1  0  0  0
 18 36  1  0  0  0
 19 20  1  0  0  0
 19 37  1  0  0  0
 19 38  1  0  0  0
 20 21  1  0  0  0
 20 39  1  0  0  0
 20 40  1  0  0  0
 21 41  1  0  0  0
 21 42  1  0  0  0
M  END

>  <Chemical Name>
Pyrrolidine, 1-[[4-[(4-methoxyphenyl)thio]phenyl]methyl]-

>  <PubChem CID>
11771014

>  <Formula>
C18H21NOS

>  <Molecular Weight>
299.432000

>  <IUPAC Name>
1-[[4-(4-methoxyphenyl)sulfanylphenyl]methyl]pyrrolidine

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
COC1=CC=C(C=C1)SC2=CC=C(C=C2)CN3CCCC3

>  <Isomeric SMILES>
COC1=CC=C(C=C1)SC2=CC=C(C=C2)CN3CCCC3

>  <InChI Std. ID>
InChI=1S/C18H21NOS/c1-20-16-6-10-18(11-7-16)21-17-8-4-15(5-9-17)14-19-12-2-3-13-19/h4-11H,2-3,12-14H2,1H3

>  <InChI Key>
AZPDJWMBHFXOQQ-UHFFFAOYSA-N

