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Common name


demeton

Formula


C8H19O3PS2

CAS


8065-48-3

IUPAC name


O,O-diethyl O-[2-(ethylthio)ethyl] phosphorothioate mixture with O,O-diethyl S-[2-(ethylthio)ethyl] phosphorothioate

SMILES


CCOP(=S)(OCC)OCCSCC

INCHI


InChI=1S/C8H19O3PS2/c1-4-9-12(13,10-5-2)11-7-8-14-6-3/h4-8H2,1-3H3

Physicochemical Properties

Molecular weight:

258.338

Molar refractivity:

66.189

Num. bonds:

13

Num. double bonds:

1

Num. triple bonds:

0

Num. heavy atoms:

14

Num. nitrogen atom:

0

Num. oxygen atoms:

3

Num. sulphur atoms :

2

Num. P atoms:

1

Num. halogen atoms:

0

Num. H-bond acc:

3

Num. H-bond donors:

0

Complexity of system:

13.06

Lipophilicity

ALogP:

2.472

MLogP:

1.68

XLogP:

3.501

Water Solubility

CLogS:

-2.623

Geometric

PPSA-1:

509.001

PNSA-1:

175.856

RPCS:

0.105

RNCS:

5.559

THSA:

642.808

TPSA:

42.048

RHSA:

0.939

RPSA:

0.061

Electrostatic

RPCG:

0.238

RNCG:

0.251

Flexibility

Num. Rot. bonds:

9

Frac. of Rot. bonds:

0.692

Photostability

Num. arom. bonds:

0

Num. arom. atoms:

0

Num. arom. rings:

0

Num. rings:

0

Topological

topoRadius:

5

topoDiameter:

9

TopoPSA:

94.89
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

2.194

QEI:

0.801

Gau:

6.358