41570
 OpenBabel05082101102D

 30 30  0  0  0  0  0  0  0  0999 V2000
    2.6723   -0.5486    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -2.8965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0736    0.4694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8980    2.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4912    1.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3102    2.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8925    2.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601   -1.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -2.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601   -1.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -2.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5202   -2.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2624    1.5859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9772    1.5206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0606    0.7279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8118    3.2609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9458    3.3981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8086    2.5321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9573    1.5754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5091    2.2568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8277    2.8086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6245   -0.8561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084   -2.0281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -2.8093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916   -3.2074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3286   -3.2074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1098   -2.8093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7117   -2.0281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  2  0  0  0  0
 11 24  1  0  0  0  0
 12 14  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
41570

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
204

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMABAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAABgAAAGgQAAAAADQSA0AAyBYAABEiIAKBSAAACCAAkKBAAiBsGCMgMJjKkNRqCGSCkwBEoqYeIAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H16O2S/c1-7(2)5-11(12)14-10-6-8(3)13-9(10)4/h6-7H,5H2,1-4H3

>  <PUBCHEM_IUPAC_INCHIKEY>
XFNLWIPNTYNNJX-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.3

>  <PUBCHEM_EXACT_MASS>
212.087101

>  <PUBCHEM_MOLECULAR_FORMULA>
C11H16O2S

>  <PUBCHEM_MOLECULAR_WEIGHT>
212.31

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

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

>  <PUBCHEM_CACTVS_TPSA>
55.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
212.087101

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
11  12  8
2  10  8
2  12  8
9  10  8
9  11  8

$$$$
