57373560
 OpenBabel05082101102D

 22 22  0  0  1  0  0  0  0  0999 V2000
    4.0736    1.3307    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -2.0352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6723    0.3126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601   -0.4964    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.9511   -1.4474    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2601   -0.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -1.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4912    2.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6477   -0.5934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8541   -2.0598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8665   -0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1953    0.1202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8791   -1.9844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1355   -1.1952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084   -1.1668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -1.9480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916   -2.3461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9928    2.3996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1268    2.5368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9896    1.6708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 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
  9 10  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
57373560

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
136

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMABAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAAAAAAAGgQAAAAACBSgwAICAAAABAAEAAAAAAAAAAAAAAAAAAAAAAABAAIAAAACAAAFAAACAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
O-(2-methyltetrahydrofuran-3-yl) ethanethioate

>  <PUBCHEM_IUPAC_CAS_NAME>
ethanethioic acid O-(2-methyl-3-oxolanyl) ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
<I>O</I>-(2-methyloxolan-3-yl) ethanethioate

>  <PUBCHEM_IUPAC_NAME>
O-(2-methyloxolan-3-yl) ethanethioate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
O-(2-methyloxolan-3-yl) ethanethioate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
ethanethioic acid O-(2-methyltetrahydrofuran-3-yl) ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H12O2S/c1-5-7(3-4-8-5)9-6(2)10/h5,7H,3-4H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
LBZOVRXKUSQSQY-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.2

>  <PUBCHEM_EXACT_MASS>
160.055801

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H12O2S

>  <PUBCHEM_MOLECULAR_WEIGHT>
160.24

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(CCO1)OC(=S)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1C(CCO1)OC(=S)C

>  <PUBCHEM_CACTVS_TPSA>
50.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
160.055801

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
4  3  3
5  8  3

$$$$
