526177
 OpenBabel05082101102D

 15 15  0  0  0  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
    4.2601    0.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -0.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    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  0  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
    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
    4.8791   -1.4063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1355   -0.6172    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
    2.9245    1.4571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 15  1  0  0  0  0
  2  4  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  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  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
526177

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
107

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgIABAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAGgQAAAAACASgwAICAAAABASAAABAAAAACAAgIAAACAAAAAgAAAAAAAACAAAAQAAIAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
5-methyl-2,3-dihydrofuran-4-thiol

>  <PUBCHEM_IUPAC_CAS_NAME>
5-methyl-2,3-dihydrofuran-4-thiol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
5-methyl-2,3-dihydrofuran-4-thiol

>  <PUBCHEM_IUPAC_NAME>
5-methyl-2,3-dihydrofuran-4-thiol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-methyl-2,3-dihydrofuran-4-thiol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-methyl-2,3-dihydrofuran-4-thiol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H8OS/c1-4-5(7)2-3-6-4/h7H,2-3H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
IHRSRTFITLMUQC-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1

>  <PUBCHEM_EXACT_MASS>
116.029586

>  <PUBCHEM_MOLECULAR_FORMULA>
C5H8OS

>  <PUBCHEM_MOLECULAR_WEIGHT>
116.18

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(CCO1)S

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(CCO1)S

>  <PUBCHEM_CACTVS_TPSA>
10.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
116.029586

>  <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

$$$$
