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Common name


demeton-methyl

Formula


C6H15O3PS2

CAS


8022-00-2

IUPAC name


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

SMILES


CCSCCOP(=S)(OC)OC

INCHI


InChI=1S/C6H15O3PS2/c1-4-12-6-5-9-10(11,7-2)8-3/h4-6H2,1-3H3

Physicochemical Properties

Molecular weight:

230.285

Molar refractivity:

57.601

Num. bonds:

11

Num. double bonds:

1

Num. triple bonds:

0

Num. heavy atoms:

12

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:

11.06

Lipophilicity

ALogP:

1.972

MLogP:

1.46

XLogP:

2.655

Water Solubility

CLogS:

-1.817

Geometric

PPSA-1:

388.11

PNSA-1:

181.274

RPCS:

0.502

RNCS:

5.559

THSA:

515.228

TPSA:

54.156

RHSA:

0.905

RPSA:

0.095

Electrostatic

RPCG:

0.253

RNCG:

0.27

Flexibility

Num. Rot. bonds:

7

Frac. of Rot. bonds:

0.636

Photostability

Num. arom. bonds:

0

Num. arom. atoms:

0

Num. arom. rings:

0

Num. rings:

0

Topological

topoRadius:

4

topoDiameter:

8

TopoPSA:

94.89
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

2.364

QEI:

0.916

Gau:

6.644