108764
 OpenBabel05082101102D

 21 21  0  0  0  0  0  0  0  0999 V2000
    2.6723    0.3126    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
    4.0736    1.3307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -1.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601   -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
    4.2601   -0.4964    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
    5.5202   -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
    4.6245    0.0052    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
    5.3286   -2.3461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1098   -1.9480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7117   -1.1668    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  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
108764

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
158

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMABAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAABgAAAGgQAAAAACASA0AAyBYAABEiIAKBSAAACCAAkKBAAiBsGCMgMJjKkNRqCGSCkwBEoqYeIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
S-(2,5-dimethyl-3-furyl) ethanethioate

>  <PUBCHEM_IUPAC_CAS_NAME>
ethanethioic acid S-(2,5-dimethyl-3-furanyl) ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
<I>S</I>-(2,5-dimethylfuran-3-yl) ethanethioate

>  <PUBCHEM_IUPAC_NAME>
S-(2,5-dimethylfuran-3-yl) ethanethioate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
S-(2,5-dimethylfuran-3-yl) ethanethioate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
ethanethioic acid S-(2,5-dimethyl-3-furyl) ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H10O2S/c1-5-4-8(6(2)10-5)11-7(3)9/h4H,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
LULNJORVPBVGRB-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.1

>  <PUBCHEM_EXACT_MASS>
170.040151

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H10O2S

>  <PUBCHEM_MOLECULAR_WEIGHT>
170.23

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C(O1)C)SC(=O)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C(O1)C)SC(=O)C

>  <PUBCHEM_CACTVS_TPSA>
55.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
170.040151

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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

>  <PUBCHEM_BONDANNOTATIONS>
2  4  8
2  6  8
4  5  8
5  7  8
6  7  8

$$$$
