Mrv1572004191601242D          

 13 13  0  0  0  0            999 V2000
    1.3480    3.6623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309    3.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355    2.9478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    3.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    1.8209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.5189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    2.9478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    2.6459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    2.2334    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1709    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  6  2  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  2  0  0  0  0
 11  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  5  1  0  0  0  0
 13  6  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM004516

> <DATABASE_NAME>
chemdb

> <SMILES>
CCOP(=O)(OCC)N=C1SCS1

> <INCHI_IDENTIFIER>
InChI=1S/C6H12NO3PS2/c1-3-9-11(8,10-4-2)7-6-12-5-13-6/h3-5H2,1-2H3

> <INCHI_KEY>
RHJOIOVESMTJEK-UHFFFAOYSA-N

> <FORMULA>
C6H12NO3PS2

> <MOLECULAR_WEIGHT>
241.26

> <EXACT_MASS>
240.999622596

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
22.60417950676618

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(diethoxyphosphoryl)-1,3-dithietan-2-imine

> <ALOGPS_LOGP>
0.57

> <JCHEM_LOGP>
1.8751651166666665

> <ALOGPS_LOGS>
-1.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.969798921566696

> <JCHEM_PKA_STRONGEST_BASIC>
-0.673645393253388

> <JCHEM_POLAR_SURFACE_AREA>
47.89

> <JCHEM_REFRACTIVITY>
56.4581

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.15e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fosthietan

> <JCHEM_VEBER_RULE>
0

> <NAME>
Fosthietan

> <CAS>
21548-32-3

$$$$