
 SPIPETHIANE

 45 48  0  0  0  0  0  0  0  0999 V2000
    0.9604   -1.8311   -0.1695 C   0  0  0  0  0
   -0.3352   -1.7542    0.6346 C   0  0  0  0  0
   -1.0912   -0.4206    0.4971 C   0  0  0  0  0
   -1.3949   -0.0603   -0.9740 C   0  0  0  0  0
   -2.3683    1.1156   -1.1215 C   0  0  0  0  0
   -3.6242    0.9500   -0.3802 N   0  0  0  0  0
   -3.3532    0.6782    1.0379 C   0  0  0  0  0
   -2.4231   -0.5169    1.2761 C   0  0  0  0  0
   -4.5194   -0.0279   -1.0174 C   0  0  0  0  0
   -5.9167   -0.0368   -0.4325 C   0  0  0  0  0
   -6.4410   -1.2018    0.1455 C   0  0  0  0  0
   -7.7272   -1.2060    0.6882 C   0  0  0  0  0
   -8.5026   -0.0484    0.6563 C   0  0  0  0  0
   -7.9946    1.1148    0.0819 C   0  0  0  0  0
   -6.7090    1.1213   -0.4612 C   0  0  0  0  0
   -0.0489    0.8818    1.2915 S   0  0  0  0  0
    1.5594    0.5374    0.6054 C   0  0  0  0  0
    2.5106    1.5650    0.6997 C   0  0  0  0  0
    3.7960    1.4032    0.1838 C   0  0  0  0  0
    4.1469    0.2070   -0.4288 C   0  0  0  0  0
    3.2134   -0.8246   -0.5185 C   0  0  0  0  0
    1.9135   -0.6775    0.0033 C   0  0  0  0  0
    0.7205   -1.9193   -1.2368 H   0  0  0  0  0
    1.4739   -2.7589    0.1146 H   0  0  0  0  0
   -0.9802   -2.5800    0.3053 H   0  0  0  0  0
   -0.1174   -1.9561    1.6930 H   0  0  0  0  0
   -0.4798    0.1781   -1.5290 H   0  0  0  0  0
   -1.8226   -0.9382   -1.4756 H   0  0  0  0  0
   -1.8839    2.0403   -0.7850 H   0  0  0  0  0
   -2.5782    1.2806   -2.1855 H   0  0  0  0  0
   -4.2848    0.5270    1.5954 H   0  0  0  0  0
   -2.9161    1.5811    1.4826 H   0  0  0  0  0
   -2.2397   -0.6242    2.3533 H   0  0  0  0  0
   -2.9513   -1.4325    0.9783 H   0  0  0  0  0
   -4.0970   -1.0388   -0.9912 H   0  0  0  0  0
   -4.6354    0.2211   -2.0811 H   0  0  0  0  0
   -5.8479   -2.1125    0.1836 H   0  0  0  0  0
   -8.1237   -2.1127    1.1394 H   0  0  0  0  0
   -9.5022   -0.0514    1.0825 H   0  0  0  0  0
   -8.5949    2.0200    0.0607 H   0  0  0  0  0
   -6.3128    2.0366   -0.8966 H   0  0  0  0  0
    2.2516    2.5102    1.1733 H   0  0  0  0  0
    4.5173    2.2130    0.2592 H   0  0  0  0  0
    5.1449    0.0762   -0.8377 H   0  0  0  0  0
    3.5033   -1.7543   -1.0046 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
  2 25  1  0  0  0
  2 26  1  0  0  0
  3  4  1  0  0  0
  3  8  1  0  0  0
  3 16  1  0  0  0
  4  5  1  0  0  0
  4 27  1  0  0  0
  4 28  1  0  0  0
  5  6  1  0  0  0
  5 29  1  0  0  0
  5 30  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  1  0  0  0
  7 31  1  0  0  0
  7 32  1  0  0  0
  8 33  1  0  0  0
  8 34  1  0  0  0
  9 10  1  0  0  0
  9 35  1  0  0  0
  9 36  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 37  1  0  0  0
 12 13  2  0  0  0
 12 38  1  0  0  0
 13 14  1  0  0  0
 13 39  1  0  0  0
 14 15  2  0  0  0
 14 40  1  0  0  0
 15 41  1  0  0  0
 16 17  1  0  0  0
 17 22  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 42  1  0  0  0
 19 20  2  0  0  0
 19 43  1  0  0  0
 20 21  1  0  0  0
 20 44  1  0  0  0
 21 22  2  0  0  0
 21 45  1  0  0  0
M  END

>  <Chemical Name>
SPIPETHIANE

>  <PubChem CID>
10380647

>  <Formula>
C20H23NS

>  <Molecular Weight>
309.471000

>  <IUPAC Name>
1'-benzylspiro[3,4-dihydrothiochromene-2,4'-piperidine]

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C1CC2(CCN(CC2)CC3=CC=CC=C3)SC4=CC=CC=C41

>  <Isomeric SMILES>
C1CC2(CCN(CC2)CC3=CC=CC=C3)SC4=CC=CC=C41

>  <InChI Std. ID>
InChI=1S/C20H23NS/c1-2-6-17(7-3-1)16-21-14-12-20(13-15-21)11-10-18-8-4-5-9-19(18)22-20/h1-9H,10-16H2

>  <InChI Key>
FPSFVONLLBIZFK-UHFFFAOYSA-N

