526195
 OpenBabel05082101102D

 22 21  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
    6.8671   -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
    4.7365   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -0.4749    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
    6.5571   -0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1771    0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 19  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  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  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
526195

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
61.5

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgIABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgQAAAAADACgwAICAAAABAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4-methoxy-2-methyl-butane-2-thiol

>  <PUBCHEM_IUPAC_CAS_NAME>
4-methoxy-2-methyl-2-butanethiol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
4-methoxy-2-methylbutane-2-thiol

>  <PUBCHEM_IUPAC_NAME>
4-methoxy-2-methylbutane-2-thiol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-methoxy-2-methyl-butane-2-thiol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-methoxy-2-methyl-butane-2-thiol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H14OS/c1-6(2,8)4-5-7-3/h8H,4-5H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
XVHGKKGBUDMTIQ-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>
CC(C)(CCOC)S

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(CCOC)S

>  <PUBCHEM_CACTVS_TPSA>
10.2

>  <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>
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

$$$$
