16592
 OpenBabel05082101102D

 16 15  0  0  0  0  0  0  0  0999 V2000
    3.7320   -0.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401   -0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
16592

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
21.5

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgAABgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGAQAAAAACACEQACCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(methyldisulfanyl)propane

>  <PUBCHEM_IUPAC_CAS_NAME>
1-(methyldisulfanyl)propane

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1-(methyldisulfanyl)propane

>  <PUBCHEM_IUPAC_NAME>
1-(methyldisulfanyl)propane

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(methyldisulfanyl)propane

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(methyldisulfanyl)propane

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C4H10S2/c1-3-4-6-5-2/h3-4H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
PUCHCUYBORIUSM-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.8

>  <PUBCHEM_EXACT_MASS>
122.022393

>  <PUBCHEM_MOLECULAR_FORMULA>
C4H10S2

>  <PUBCHEM_MOLECULAR_WEIGHT>
122.3

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCSSC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCSSC

>  <PUBCHEM_CACTVS_TPSA>
50.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
122.022393

>  <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

$$$$
