525462
 OpenBabel05082101102D

 13 12  0  0  1  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  3  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
    5.1350    0.2500    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
    4.8250   -0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450    0.7869    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  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
525462

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
20.9

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBAAABgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGAQAAAAAAACEQACCAAAAAAwAAAAAAAAAAQAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-methylsulfanylethanethiol

>  <PUBCHEM_IUPAC_CAS_NAME>
1-(methylthio)ethanethiol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1-methylsulfanylethanethiol

>  <PUBCHEM_IUPAC_NAME>
1-methylsulfanylethanethiol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-methylsulfanylethanethiol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(methylthio)ethanethiol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C3H8S2/c1-3(4)5-2/h3-4H,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
GHIADNFHCKUPJL-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.7

>  <PUBCHEM_EXACT_MASS>
108.006743

>  <PUBCHEM_MOLECULAR_FORMULA>
C3H8S2

>  <PUBCHEM_MOLECULAR_WEIGHT>
108.23

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(S)SC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(S)SC

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
108.006743

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
5

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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

>  <PUBCHEM_BONDANNOTATIONS>
3  2  3

$$$$
