17242
  -OEChem-05032420462D

 34 33  0     1  0  0  0  0  0999 V2000
    8.0622   -0.7990    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641   -0.2990    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981   -1.6651    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7990    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    0.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    0.1759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    0.1759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -1.2740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -1.2740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267    0.1759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297    0.1759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4842   -1.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.1090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1042   -0.2621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.3241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.3241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0730    0.5345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0730    1.3315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.7621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.6090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350    2.1090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7881    2.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5611    1.4890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17242

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
225

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAJgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgQAACAAAACkwAKCAAAAARoAAAAAAEBAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
diethoxy-(2-ethylsulfinylethylsulfanyl)-thioxo-lambda5-phosphane

> <PUBCHEM_IUPAC_CAS_NAME>
diethoxy-(2-ethylsulfinylethylthio)-sulfanylidenephosphorane

> <PUBCHEM_IUPAC_NAME_MARKUP>
diethoxy-(2-ethylsulfinylethylsulfanyl)-sulfanylidene-&lambda;<SUP>5</SUP>-phosphane

> <PUBCHEM_IUPAC_NAME>
diethoxy-(2-ethylsulfinylethylsulfanyl)-sulfanylidene-lambda5-phosphane

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
diethoxy-(2-ethylsulfinylethylsulfanyl)-sulfanylidene-lambda5-phosphane

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
diethoxy-(2-ethylsulfinylethylthio)-thioxo-phosphorane

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H19O3PS3/c1-4-10-12(13,11-5-2)14-7-8-15(9)6-3/h4-8H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
UPUGLJYNCXXUQV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.7

> <PUBCHEM_EXACT_MASS>
290.02339498

> <PUBCHEM_MOLECULAR_FORMULA>
C8H19O3PS3

> <PUBCHEM_MOLECULAR_WEIGHT>
290.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOP(=S)(OCC)SCCS(=O)CC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOP(=S)(OCC)SCCS(=O)CC

> <PUBCHEM_CACTVS_TPSA>
112

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
290.02339498

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
1  10  3

$$$$