87762
 OpenBabel05082101102D

 19 18  0  0  0  0  0  0  0  0999 V2000
    6.0010    0.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2500    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
    3.4030   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0431   -0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4231    0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  5  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
87762

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
31.3

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgIABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgQACAAACACkwAKCAAAAAggAAAAAAAAAAAAAABAAAAAAAAAAEAAgAAAAQAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-ethylsulfanylpropan-1-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
3-(ethylthio)-1-propanol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
3-ethylsulfanylpropan-1-ol

>  <PUBCHEM_IUPAC_NAME>
3-ethylsulfanylpropan-1-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-ethylsulfanylpropan-1-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(ethylthio)propan-1-ol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H12OS/c1-2-7-5-3-4-6/h6H,2-5H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
KRUJXSIEMOWXOF-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
0.9

>  <PUBCHEM_EXACT_MASS>
120.060886

>  <PUBCHEM_MOLECULAR_FORMULA>
C5H12OS

>  <PUBCHEM_MOLECULAR_WEIGHT>
120.22

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCSCCCO

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCSCCCO

>  <PUBCHEM_CACTVS_TPSA>
45.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
120.060886

>  <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

$$$$
