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Common name


phosfolan

Formula


C7H14NO3PS2

CAS


947-02-4

IUPAC name


diethyl N-1,3-dithiolan-2-ylidenephosphoramidate

SMILES


CCOP(=O)(N=C1SCCS1)OCC

INCHI


InChI=1S/C7H14NO3PS2/c1-3-10-12(9,11-4-2)8-7-13-5-6-14-7/h3-6H2,1-2H3

Physicochemical Properties

Molecular weight:

255.295

Molar refractivity:

60.651

Num. bonds:

14

Num. double bonds:

2

Num. triple bonds:

0

Num. heavy atoms:

14

Num. nitrogen atom:

1

Num. oxygen atoms:

3

Num. sulphur atoms :

2

Num. P atoms:

1

Num. halogen atoms:

0

Num. H-bond acc:

4

Num. H-bond donors:

0

Complexity of system:

14.07

Lipophilicity

ALogP:

1.686

MLogP:

1.46

XLogP:

1.387

Water Solubility

CLogS:

-2.052

Geometric

PPSA-1:

482.677

PNSA-1:

212.402

RPCS:

10.339

RNCS:

5.176

THSA:

602.687

TPSA:

92.392

RHSA:

0.867

RPSA:

0.133

Electrostatic

RPCG:

0.351

RNCG:

0.232

Flexibility

Num. Rot. bonds:

5

Frac. of Rot. bonds:

0.357

Photostability

Num. arom. bonds:

0

Num. arom. atoms:

0

Num. arom. rings:

0

Num. rings:

1

Topological

topoRadius:

4

topoDiameter:

7

TopoPSA:

108.3
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

2.01

QEI:

0.902

Gau:

6.425