
 1077-27-6

 26 26  0  0  0  0  0  0  0  0999 V2000
    0.9254    0.6366    1.6474 C   0  0  0  0  0
    0.4703    1.5028    2.8157 C   0  0  0  0  0
    0.0790    0.3807    4.1788 S   0  0  0  0  0
   -0.3786   -1.2548    3.0320 S   0  0  0  0  0
   -0.0880   -0.4885    1.4027 C   0  0  0  0  0
    0.4286   -1.4887    0.3607 C   0  0  0  0  0
   -0.5901   -2.5745   -0.0074 C   0  0  0  0  0
   -0.0688   -3.4547   -1.1493 C   0  0  0  0  0
   -1.0399   -4.5759   -1.5182 C   0  0  0  0  0
   -2.2666   -4.0802   -2.2371 C   0  0  0  0  0
   -2.4863   -2.9528   -2.6445 O   0  0  0  0  0
   -3.1646   -5.0658   -2.4336 O   0  0  0  0  0
    1.0227    1.2568    0.7480 H   0  0  0  0  0
    1.9256    0.2269    1.8471 H   0  0  0  0  0
   -0.4247    2.0766    2.5540 H   0  0  0  0  0
    1.2524    2.2054    3.1172 H   0  0  0  0  0
   -1.0363   -0.0580    1.0588 H   0  0  0  0  0
    1.3571   -1.9592    0.7098 H   0  0  0  0  0
    0.6887   -0.9334   -0.5501 H   0  0  0  0  0
   -1.5340   -2.1004   -0.2990 H   0  0  0  0  0
   -0.8009   -3.2071    0.8620 H   0  0  0  0  0
    0.8818   -3.9073   -0.8413 H   0  0  0  0  0
    0.1424   -2.8347   -2.0290 H   0  0  0  0  0
   -1.3496   -5.1162   -0.6174 H   0  0  0  0  0
   -0.5318   -5.2770   -2.1898 H   0  0  0  0  0
   -3.8996   -4.6276   -2.9122 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 13  1  0  0  0
  1 14  1  0  0  0
  2  3  1  0  0  0
  2 15  1  0  0  0
  2 16  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 17  1  0  0  0
  6  7  1  0  0  0
  6 18  1  0  0  0
  6 19  1  0  0  0
  7  8  1  0  0  0
  7 20  1  0  0  0
  7 21  1  0  0  0
  8  9  1  0  0  0
  8 22  1  0  0  0
  8 23  1  0  0  0
  9 10  1  0  0  0
  9 24  1  0  0  0
  9 25  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 26  1  0  0  0
M  END

>  <Chemical Name>
1077-27-6

>  <PubChem CID>
445125

>  <Formula>
C8H14O2S2

>  <Molecular Weight>
206.318000

>  <IUPAC Name>
5-[(3S)-dithiolan-3-yl]pentanoic acid

>  <XlogP>
1.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CSSC1CCCCC(=O)O

>  <Isomeric SMILES>
C1CSS[C@H]1CCCCC(=O)O

>  <InChI Std. ID>
InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/t7-/m0/s1

>  <InChI Key>
AGBQKNBQESQNJD-ZETCQYMHSA-N

