529049
 OpenBabel05082101102D

 27 27  0  0  1  0  0  0  0  0999 V2000
    4.5032    0.4197    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0032   -1.1191    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0032   -1.1191    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3122   -0.1681    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6942   -0.1681    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.2633    0.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431    0.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0064   -0.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4712    1.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5352    1.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4092    0.4443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2839   -0.3596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8530    0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2039    0.5558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5916   -0.9889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4672   -0.9430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4213   -0.0674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0776    0.9902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6001    1.7256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8648    1.2480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851   -0.0674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5392   -0.9430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4149   -0.9889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1417    1.2480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4063    1.7256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9288    0.9902    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 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  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
M  END
>  <PUBCHEM_COMPOUND_CID>
529049

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
109

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwAABgAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAAAAAAAGAQAAAAADQCEQACCAAAAAAgAAAAAAAAAAQAAABAAAAAAAAAAAAAgAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

>  <PUBCHEM_IUPAC_CAS_NAME>
3,5-di(propan-2-yl)-1,2,4-trithiolane

>  <PUBCHEM_IUPAC_NAME_MARKUP>
3,5-di(propan-2-yl)-1,2,4-trithiolane

>  <PUBCHEM_IUPAC_NAME>
3,5-di(propan-2-yl)-1,2,4-trithiolane

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,5-di(propan-2-yl)-1,2,4-trithiolane

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

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H16S3/c1-5(2)7-9-8(6(3)4)11-10-7/h5-8H,1-4H3

>  <PUBCHEM_IUPAC_INCHIKEY>
QCTAPVCDZUSECS-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
4.3

>  <PUBCHEM_EXACT_MASS>
208.041414

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H16S3

>  <PUBCHEM_MOLECULAR_WEIGHT>
208.4

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1SC(SS1)C(C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C1SC(SS1)C(C)C

>  <PUBCHEM_CACTVS_TPSA>
75.9

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
208.041414

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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

$$$$
