21773712
 OpenBabel05082101102D

 33 33  0  0  1  0  0  0  0  0999 V2000
    5.4543    0.9630    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9543   -0.5758    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9543   -0.5758    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2633    0.3752    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6453    0.3752    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2144    0.6843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942    0.6843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9575    0.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    0.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9086    0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7496   -0.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1590   -0.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7017   -0.0632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5483    0.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7029    1.0660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9233    1.2317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9853    1.2317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2056    1.0660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4182   -0.3997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5407   -0.1765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1001   -0.2655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4982    0.5157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7170    0.9138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1431   -0.8341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6207   -1.5695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3560   -1.0919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916    0.9138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    0.5157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084   -0.2655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5525   -1.0919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2879   -1.5695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7654   -0.8341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 20  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
21773712

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
129

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwAABgAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAAAAAAAGAQAAAAADQCEQACCAAAAAAgAAAAAAAAAAQAAABAAAAAAAAAAAAAgAAAAAAAAAAAgAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3,5-diisobutyl-1,2,4-trithiolane

>  <PUBCHEM_IUPAC_CAS_NAME>
3,5-bis(2-methylpropyl)-1,2,4-trithiolane

>  <PUBCHEM_IUPAC_NAME_MARKUP>
3,5-bis(2-methylpropyl)-1,2,4-trithiolane

>  <PUBCHEM_IUPAC_NAME>
3,5-bis(2-methylpropyl)-1,2,4-trithiolane

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,5-bis(2-methylpropyl)-1,2,4-trithiolane

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,5-diisobutyl-1,2,4-trithiolane

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H20S3/c1-7(2)5-9-11-10(13-12-9)6-8(3)4/h7-10H,5-6H2,1-4H3

>  <PUBCHEM_IUPAC_INCHIKEY>
KDWIVNVANGCLCA-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
5

>  <PUBCHEM_EXACT_MASS>
236.072714

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H20S3

>  <PUBCHEM_MOLECULAR_WEIGHT>
236.5

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CC1SC(SS1)CC(C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CC1SC(SS1)CC(C)C

>  <PUBCHEM_CACTVS_TPSA>
75.9

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
236.072714

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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

$$$$
