20381861
 OpenBabel05082101102D

 25 24  0  0  0  0  0  0  0  0999 V2000
    5.4641    2.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    2.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    3.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781   -3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181   -3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  2  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  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
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
20381861

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
132

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwIABgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgQAAAAADACkwAKCAAAAAAiIAihSgAAAAAAgABAACAEAAEgAAAAgAQAAAAAAAAAIAYIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-5-methylsulfanyl-2-(methylsulfanylmethyl)pent-2-enal

>  <PUBCHEM_IUPAC_CAS_NAME>
(E)-5-(methylthio)-2-[(methylthio)methyl]-2-pentenal

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-5-methylsulfanyl-2-(methylsulfanylmethyl)pent-2-enal

>  <PUBCHEM_IUPAC_NAME>
(E)-5-methylsulfanyl-2-(methylsulfanylmethyl)pent-2-enal

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-5-methylsulfanyl-2-(methylsulfanylmethyl)pent-2-enal

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-5-(methylthio)-2-[(methylthio)methyl]pent-2-enal

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H14OS2/c1-10-5-3-4-8(6-9)7-11-2/h4,6H,3,5,7H2,1-2H3/b8-4+

>  <PUBCHEM_IUPAC_INCHIKEY>
VVZWQNGEMWJSTM-XBXARRHUSA-N

>  <PUBCHEM_XLOGP3_AA>
1.6

>  <PUBCHEM_EXACT_MASS>
190.048607

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H14OS2

>  <PUBCHEM_MOLECULAR_WEIGHT>
190.3

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CSCCC=C(CSC)C=O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CSCC/C=C(/CSC)\C=O

>  <PUBCHEM_CACTVS_TPSA>
67.7

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
190.048607

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <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

$$$$
