12397703
 OpenBabel05082101102D

 17 17  0  0  1  0  0  0  0  0999 V2000
    3.7601   -1.1739    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -0.5861    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    0.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -0.5861    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2601    0.3649    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0000   -0.8952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479    1.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3249    0.9815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6536    0.4938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8541   -1.1985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8724    0.2679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084   -0.3055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -1.0868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916   -1.4848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3494    0.8095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2123    1.6755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3463    1.5384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  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  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  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
  7 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12397703

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
55.1

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgAABgAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAAAAAAAGAQAAAAACACEQACCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3,5-dimethyldithiolane

>  <PUBCHEM_IUPAC_CAS_NAME>
3,5-dimethyldithiolane

>  <PUBCHEM_IUPAC_NAME_MARKUP>
3,5-dimethyldithiolane

>  <PUBCHEM_IUPAC_NAME>
3,5-dimethyldithiolane

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,5-dimethyl-1,2-dithiolane

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,5-dimethyldithiolane

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H10S2/c1-4-3-5(2)7-6-4/h4-5H,3H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
KFUVOYOTMWUCHL-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.9

>  <PUBCHEM_EXACT_MASS>
134.022393

>  <PUBCHEM_MOLECULAR_FORMULA>
C5H10S2

>  <PUBCHEM_MOLECULAR_WEIGHT>
134.3

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC(SS1)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CC(SS1)C

>  <PUBCHEM_CACTVS_TPSA>
50.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
134.022393

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <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  6  3
5  7  3

$$$$
