78925
 OpenBabel05082101102D

 13 12  0  0  0  0  0  0  0  0999 V2000
    5.1350    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
    3.4030    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.2500    0.0000 C   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
    4.6675   -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
    3.0044    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910   -0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110    0.2869    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  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2  4  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
  3  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>
78925

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
16.4

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBAIABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgQACAAAAACkwAKCAAAAAggAAAAAAAAAAAAAABAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-methylsulfanylethanol

>  <PUBCHEM_IUPAC_CAS_NAME>
2-(methylthio)ethanol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-methylsulfanylethanol

>  <PUBCHEM_IUPAC_NAME>
2-methylsulfanylethanol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methylsulfanylethanol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(methylthio)ethanol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C3H8OS/c1-5-3-2-4/h4H,2-3H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
WBBPRCNXBQTYLF-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
0.2

>  <PUBCHEM_EXACT_MASS>
92.029586

>  <PUBCHEM_MOLECULAR_FORMULA>
C3H8OS

>  <PUBCHEM_MOLECULAR_WEIGHT>
92.16

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CSCCO

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CSCCO

>  <PUBCHEM_CACTVS_TPSA>
45.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
92.029586

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
5

>  <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

$$$$
