20442793
 OpenBabel05082101102D

 20 20  0  0  1  0  0  0  0  0999 V2000
    2.6723    0.8907    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -1.4571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    0.0817    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2601    0.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -0.8693    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5691   -0.8693    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0000   -1.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5202   -1.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6477   -0.0153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8665    0.2106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1953    0.6983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8541   -1.4817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6661   -1.4817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084   -0.5887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916   -1.7680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3286   -1.7680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1098   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7117   -0.5887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9245    1.4571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 20  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  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  7  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
20442793

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
84.6

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgIABAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAAAAAAAGgQAAAAACBSkwAKCAAAABAQAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAACAAAEAAAAAAGAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2,5-dimethyltetrahydrofuran-3-thiol

>  <PUBCHEM_IUPAC_CAS_NAME>
2,5-dimethyl-3-oxolanethiol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2,5-dimethyloxolane-3-thiol

>  <PUBCHEM_IUPAC_NAME>
2,5-dimethyloxolane-3-thiol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,5-dimethyloxolane-3-thiol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,5-dimethyltetrahydrofuran-3-thiol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H12OS/c1-4-3-6(8)5(2)7-4/h4-6,8H,3H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
WBELUTNLJPCIHS-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.4

>  <PUBCHEM_EXACT_MASS>
132.060886

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H12OS

>  <PUBCHEM_MOLECULAR_WEIGHT>
132.23

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC(C(O1)C)S

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CC(C(O1)C)S

>  <PUBCHEM_CACTVS_TPSA>
10.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
132.060886

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <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  1  3
5  7  3
6  8  3

$$$$
