
 Cleland's reagent

 18 17  0  0  0  0  0  0  0  0999 V2000
    1.2422   -0.9448    0.2465 C   0  0  0  0  0
    0.6329    0.2169   -0.5440 C   0  0  0  0  0
    1.6716    0.9721   -1.4033 C   0  0  0  0  0
    2.3131    0.0920   -2.4877 C   0  0  0  0  0
    3.6027    1.0119   -3.3921 S   0  0  0  0  0
    0.9734    2.0559   -2.0502 O   0  0  0  0  0
   -0.4132   -0.2699   -1.3973 O   0  0  0  0  0
    0.0505   -1.6036    1.4577 S   0  0  0  0  0
    1.5075   -1.7748   -0.4154 H   0  0  0  0  0
    2.1346   -0.6238    0.7899 H   0  0  0  0  0
    0.1671    0.9390    0.1383 H   0  0  0  0  0
    2.4438    1.4027   -0.7539 H   0  0  0  0  0
    1.5687   -0.2275   -3.2232 H   0  0  0  0  0
    2.7864   -0.7936   -2.0566 H   0  0  0  0  0
    2.7931    2.0032   -3.7975 H   0  0  0  0  0
    0.8338    2.7510   -1.3809 H   0  0  0  0  0
   -0.6446    0.4743   -1.9891 H   0  0  0  0  0
   -0.9292   -1.8276    0.5654 H   0  0  0  0  0
  1  8  1  0  0  0
  1  2  1  0  0  0
  1  9  1  0  0  0
  1 10  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  2 11  1  0  0  0
  3  6  1  0  0  0
  3  4  1  0  0  0
  3 12  1  0  0  0
  4  5  1  0  0  0
  4 13  1  0  0  0
  4 14  1  0  0  0
  5 15  1  0  0  0
  6 16  1  0  0  0
  7 17  1  0  0  0
  8 18  1  0  0  0
M  END

>  <Chemical Name>
Cleland's reagent

>  <PubChem CID>
19001

>  <Formula>
C4H10O2S2

>  <Molecular Weight>
154.242000

>  <IUPAC Name>
1,4-bis(sulfanyl)butane-2,3-diol

>  <XlogP>
-0.4

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C(C(C(CS)O)O)S

>  <Isomeric SMILES>
C(C(C(CS)O)O)S

>  <InChI Std. ID>
InChI=1S/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2

>  <InChI Key>
VHJLVAABSRFDPM-UHFFFAOYSA-N

