18064
 OpenBabel05082101102D

 12 11  0  0  0  0  0  0  0  0999 V2000
    2.8660    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
18064

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
106

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBAMABgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAQAAAAAAAAAAACCAAAAAAIAAAAAAHAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
methylsulfonylsulfanylmethane

>  <PUBCHEM_IUPAC_CAS_NAME>
(methylsulfonylthio)methane

>  <PUBCHEM_IUPAC_NAME_MARKUP>
methylsulfonylsulfanylmethane

>  <PUBCHEM_IUPAC_NAME>
methylsulfonylsulfanylmethane

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methylsulfonylsulfanylmethane

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(mesylthio)methane

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C2H6O2S2/c1-5-6(2,3)4/h1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
XYONNSVDNIRXKZ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
0

>  <PUBCHEM_EXACT_MASS>
125.980922

>  <PUBCHEM_MOLECULAR_FORMULA>
C2H6O2S2

>  <PUBCHEM_MOLECULAR_WEIGHT>
126.2

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CSS(=O)(=O)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CSS(=O)(=O)C

>  <PUBCHEM_CACTVS_TPSA>
67.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
125.980922

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
6

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
