33645
  -OEChem-05132413382D

 10  9  0     0  0  0  0  0  0999 V2000
    4.2690    0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9399   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7830   -0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0230   -0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
33645

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
11.5

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBAAABgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGAQAAAAAAACEQACCAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethane-1,1-dithiol

> <PUBCHEM_IUPAC_CAS_NAME>
ethane-1,1-dithiol

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethane-1,1-dithiol

> <PUBCHEM_IUPAC_NAME>
ethane-1,1-dithiol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethane-1,1-dithiol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
ethane-1,1-dithiol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C2H6S2/c1-2(3)4/h2-4H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
DHBXNPKRAUYBTH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.3

> <PUBCHEM_EXACT_MASS>
93.99109254

> <PUBCHEM_MOLECULAR_FORMULA>
C2H6S2

> <PUBCHEM_MOLECULAR_WEIGHT>
94.20

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(S)S

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(S)S

> <PUBCHEM_CACTVS_TPSA>
2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
93.99109254

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
4

> <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

$$$$