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Common name


phosfolan-methyl

Formula


C5H10NO3PS2

CAS


5120-23-0

IUPAC name


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

SMILES


COP(=O)(N=C1SCCS1)OC

INCHI


InChI=1S/C5H10NO3PS2/c1-8-10(7,9-2)6-5-11-3-4-12-5/h3-4H2,1-2H3

Physicochemical Properties

Molecular weight:

227.242

Molar refractivity:

52.063

Num. bonds:

12

Num. double bonds:

2

Num. triple bonds:

0

Num. heavy atoms:

12

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:

12.07

Lipophilicity

ALogP:

1.185

MLogP:

1.24

XLogP:

0.541

Water Solubility

CLogS:

-1.246

Geometric

PPSA-1:

383.824

PNSA-1:

165.681

RPCS:

5.649

RNCS:

4.632

THSA:

460.443

TPSA:

89.062

RHSA:

0.838

RPSA:

0.162

Electrostatic

RPCG:

0.373

RNCG:

0.249

Flexibility

Num. Rot. bonds:

3

Frac. of Rot. bonds:

0.25

Photostability

Num. arom. bonds:

0

Num. arom. atoms:

0

Num. arom. rings:

0

Num. rings:

1

Topological

topoRadius:

3

topoDiameter:

6

TopoPSA:

108.3
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

1.859

QEI:

0.782

Gau:

5.706