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Common name


phosmet

Formula


C11H12NO4PS2

CAS


732-11-6

IUPAC name


S-[(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)methyl] O,O-dimethyl phosphorodithioate

SMILES


COP(=S)(OC)SCN1C(=O)c2ccccc2C1=O

INCHI


InChI=1S/C11H12NO4PS2/c1-15-17(18,16-2)19-7-12-10(13)8-5-3-4-6-9(8)11(12)14/h3-6H,7H2,1-2H3

Physicochemical Properties

Molecular weight:

317.321

Molar refractivity:

74.972

Num. bonds:

20

Num. double bonds:

7

Num. triple bonds:

0

Num. heavy atoms:

19

Num. nitrogen atom:

1

Num. oxygen atoms:

4

Num. sulphur atoms :

2

Num. P atoms:

1

Num. halogen atoms:

0

Num. H-bond acc:

5

Num. H-bond donors:

0

Complexity of system:

58.08

Lipophilicity

ALogP:

2.023

MLogP:

1.79

XLogP:

1.539

Water Solubility

CLogS:

-2.43

Geometric

PPSA-1:

404.535

PNSA-1:

162.882

RPCS:

0.635

RNCS:

2.124

THSA:

446.021

TPSA:

121.395

RHSA:

0.786

RPSA:

0.214

Electrostatic

RPCG:

0.147

RNCG:

0.198

Flexibility

Num. Rot. bonds:

5

Frac. of Rot. bonds:

0.25

Photostability

Num. arom. bonds:

6

Num. arom. atoms:

6

Num. arom. rings:

1

Num. rings:

2

Topological

topoRadius:

5

topoDiameter:

9

TopoPSA:

123.04
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

1.636

QEI:

0.818

Gau:

5.553