29986572
  -OEChem-04242409492D

 14 13  0     0  0  0  0  0  0999 V2000
    2.8660   -0.2220    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2780    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    0.6440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -1.0880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.1851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.0320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.2589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -0.6969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -0.6969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.0880    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  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  3  0  0  0  0
  8 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
29986572

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
188

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgMABgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGAQAAAAACACEQACCAAAAAAJAGAAAAHAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-methylsulfonylsulfanylprop-1-yne

> <PUBCHEM_IUPAC_CAS_NAME>
3-(methylsulfonylthio)-1-propyne

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-methylsulfonylsulfanylprop-1-yne

> <PUBCHEM_IUPAC_NAME>
3-methylsulfonylsulfanylprop-1-yne

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-methylsulfonylsulfanylprop-1-yne

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(mesylthio)prop-1-yne

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C4H6O2S2/c1-3-4-7-8(2,5)6/h1H,4H2,2H3

> <PUBCHEM_IUPAC_INCHIKEY>
BLCBCXUNFGTUJI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.2

> <PUBCHEM_EXACT_MASS>
149.98092178

> <PUBCHEM_MOLECULAR_FORMULA>
C4H6O2S2

> <PUBCHEM_MOLECULAR_WEIGHT>
150.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
CS(=O)(=O)SCC#C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CS(=O)(=O)SCC#C

> <PUBCHEM_CACTVS_TPSA>
67.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
149.98092178

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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

$$$$
