527441
 OpenBabel05082101102D

 17 16  0  0  0  0  0  0  0  0999 V2000
    2.5369   -0.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4399    1.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5930    1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    0.5560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -1.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2130   -1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4399   -0.5560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 16  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  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
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
527441

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
68.5

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgIABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgQAAAAADACgwAICAAAAAAQIAAgQgAAAAAAAAAAAAAEAAAAAABAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-methyl-3-sulfanyl-butanal

>  <PUBCHEM_IUPAC_CAS_NAME>
3-mercapto-3-methylbutanal

>  <PUBCHEM_IUPAC_NAME_MARKUP>
3-methyl-3-sulfanylbutanal

>  <PUBCHEM_IUPAC_NAME>
3-methyl-3-sulfanylbutanal

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-methyl-3-sulfanyl-butanal

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-mercapto-3-methyl-butyraldehyde

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H10OS/c1-5(2,7)3-4-6/h4,7H,3H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
WHGAWTZRCJEVHB-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
0.6

>  <PUBCHEM_EXACT_MASS>
118.045236

>  <PUBCHEM_MOLECULAR_FORMULA>
C5H10OS

>  <PUBCHEM_MOLECULAR_WEIGHT>
118.2

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(CC=O)S

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(CC=O)S

>  <PUBCHEM_CACTVS_TPSA>
18.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
118.045236

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <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

$$$$
