Mrv1652306031607332D          

 14 13  0  0  0  0            999 V2000
    1.9520   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.5559    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  8  2  0  0  0  0
 12 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13  7  1  0  0  0  0
 13 12  1  0  0  0  0
 14  6  1  0  0  0  0
 14  7  1  0  0  0  0
 14  9  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044006

> <DATABASE_NAME>
chemdb

> <SMILES>
CCOP(=O)(OCC)SCS(=O)CC

> <INCHI_IDENTIFIER>
InChI=1S/C7H17O4PS2/c1-4-10-12(8,11-5-2)13-7-14(9)6-3/h4-7H2,1-3H3

> <INCHI_KEY>
RCRHKXGEYNVPDK-UHFFFAOYSA-N

> <FORMULA>
C7H17O4PS2

> <MOLECULAR_WEIGHT>
260.3

> <EXACT_MASS>
260.030588373

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
25.88582102296738

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
diethyl {[(ethanesulfinyl)methyl]sulfanyl}phosphonate

> <ALOGPS_LOGP>
0.95

> <JCHEM_LOGP>
0.30917668433333356

> <ALOGPS_LOGS>
-0.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.161574339001019

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
62.595400000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.91e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phorate oxon sulfoxide

> <JCHEM_VEBER_RULE>
0

> <NAME>
Phorat-oxon-sulfoxide

> <CAS>
2588-05-8

$$$$