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Common name


demeton-S-methyl

Formula


C6H15O3PS2

CAS


919-86-8

IUPAC name


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

SMILES


CCSCCSP(=O)(OC)OC

INCHI


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

Physicochemical Properties

Molecular weight:

230.285

Molar refractivity:

56.054

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:

1.631

MLogP:

1.46

XLogP:

1.37

Water Solubility

CLogS:

-1.984

Geometric

PPSA-1:

270.263

PNSA-1:

233.545

RPCS:

0.222

RNCS:

0.093

THSA:

444.024

TPSA:

59.783

RHSA:

0.881

RPSA:

0.119

Electrostatic

RPCG:

0.336

RNCG:

0.272

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:

95.94
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

2.364

QEI:

0.917

Gau:

6.585