17423
  -OEChem-05032418382D

 24 23  0     0  0  0  0  0  0999 V2000
    4.5981    0.0670    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.4330    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4330    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    0.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -0.9080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -0.9080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    0.5419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    0.5419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.1230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.9699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.9890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    1.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.6090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722   -0.4699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522    0.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  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
M  END
> <PUBCHEM_COMPOUND_CID>
17423

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
134

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMAJgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgQAACAAAACEQAKCAAAAARgAQAAAAIAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-dimethoxyphosphorylsulfanyl-2-methylsulfanyl-ethane

> <PUBCHEM_IUPAC_CAS_NAME>
1-(dimethoxyphosphorylthio)-2-(methylthio)ethane

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-dimethoxyphosphorylsulfanyl-2-methylsulfanylethane

> <PUBCHEM_IUPAC_NAME>
1-dimethoxyphosphorylsulfanyl-2-methylsulfanylethane

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-dimethoxyphosphorylsulfanyl-2-methylsulfanyl-ethane

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(dimethoxyphosphorylthio)-2-(methylthio)ethane

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H13O3PS2/c1-7-9(6,8-2)11-5-4-10-3/h4-5H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
PSTWJANBJOHFQJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
0.7

> <PUBCHEM_EXACT_MASS>
216.00437362

> <PUBCHEM_MOLECULAR_FORMULA>
C5H13O3PS2

> <PUBCHEM_MOLECULAR_WEIGHT>
216.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
COP(=O)(OC)SCCSC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COP(=O)(OC)SCCSC

> <PUBCHEM_CACTVS_TPSA>
86.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
216.00437362

> <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>
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

$$$$