12264
 OpenBabel05082101102D

 21 20  0  0  0  0  0  0  0  0999 V2000
    3.7320    0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    0.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    1.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781   -0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181   -0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12264

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
33.4

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGAQAAAAACACEQACCAAAAAAgAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-isopropylsulfanylpropane

>  <PUBCHEM_IUPAC_CAS_NAME>
2-(propan-2-ylthio)propane

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-propan-2-ylsulfanylpropane

>  <PUBCHEM_IUPAC_NAME>
2-propan-2-ylsulfanylpropane

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-propan-2-ylsulfanylpropane

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(isopropylthio)propane

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H14S/c1-5(2)7-6(3)4/h5-6H,1-4H3

>  <PUBCHEM_IUPAC_INCHIKEY>
XYWDPYKBIRQXQS-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
2.8

>  <PUBCHEM_EXACT_MASS>
118.081622

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H14S

>  <PUBCHEM_MOLECULAR_WEIGHT>
118.24

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)SC(C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)SC(C)C

>  <PUBCHEM_CACTVS_TPSA>
25.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
118.081622

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <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

$$$$
