23039305
 OpenBabel05082101102D

 22 21  0  0  1  0  0  0  0  0999 V2000
    6.0010    0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.7500    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    0.7500    0.0000 C   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
    4.6675    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5150   -0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7550   -0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0431    0.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4231    1.2869    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  7  1  0  0  0  0
  2  6  1  0  0  0  0
  2 22  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  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
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
23039305

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
47.8

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgIABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgQACAAACACkwAKCAAAAAggAAAAAAAAAAAAAABAAAAAAAAAAEAAgAAAAQAAEAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-ethylsulfanylbutan-1-ol

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

>  <PUBCHEM_IUPAC_NAME_MARKUP>
3-ethylsulfanylbutan-1-ol

>  <PUBCHEM_IUPAC_NAME>
3-ethylsulfanylbutan-1-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-ethylsulfanylbutan-1-ol

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

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H14OS/c1-3-8-6(2)4-5-7/h6-7H,3-5H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
RNFXBUGJWZOUJT-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.3

>  <PUBCHEM_EXACT_MASS>
134.076536

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H14OS

>  <PUBCHEM_MOLECULAR_WEIGHT>
134.24

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCSC(C)CCO

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCSC(C)CCO

>  <PUBCHEM_CACTVS_TPSA>
45.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
134.076536

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <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  5  3

$$$$
