Mrv1572004191601172D          

 15 15  0  0  0  0            999 V2000
   -2.1689   -1.7626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1921   -3.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4152   -1.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -2.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7596   -1.2408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7478   -1.9119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3415   -2.3300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -1.5764    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    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
  7  3  1  0  0  0  0
  7  6  1  0  0  0  0
  9  8  2  0  0  0  0
 11  4  1  0  0  0  0
 12  5  1  0  0  0  0
 13  9  1  0  0  0  0
 13 10  2  0  0  0  0
 13 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14  6  1  0  0  0  0
 14  8  1  0  0  0  0
 15  7  1  0  0  0  0
 15  8  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM004320

> <DATABASE_NAME>
chemdb

> <SMILES>
CCOP(=O)(OCC)\N=C1/SCC(C)S1

> <INCHI_IDENTIFIER>
InChI=1S/C8H16NO3PS2/c1-4-11-13(10,12-5-2)9-8-14-6-7(3)15-8/h7H,4-6H2,1-3H3/b9-8+

> <INCHI_KEY>
LTQSAUHRSCMPLD-CMDGGOBGSA-N

> <FORMULA>
C8H16NO3PS2

> <MOLECULAR_WEIGHT>
269.31

> <EXACT_MASS>
269.030922725

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
26.51312863741355

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-N-(diethoxyphosphoryl)-4-methyl-1,3-dithiolan-2-imine

> <ALOGPS_LOGP>
1.81

> <JCHEM_LOGP>
2.2049658993333336

> <ALOGPS_LOGS>
-2.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3367566394430107

> <JCHEM_POLAR_SURFACE_AREA>
47.89

> <JCHEM_REFRACTIVITY>
66.0624

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-N-(diethoxyphosphoryl)-4-methyl-1,3-dithiolan-2-imine

> <JCHEM_VEBER_RULE>
0

> <NAME>
Mephosfolan

> <CAS>
950-10-7

$$$$