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Common name


demeton-S-methylsulphon

Formula


C6H15O5PS2

CAS


17040-19-6

IUPAC name


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

SMILES


CCS(=O)(=O)CCSP(=O)(OC)OC

INCHI


InChI=1S/C6H15O5PS2/c1-4-14(8,9)6-5-13-12(7,10-2)11-3/h4-6H2,1-3H3

Physicochemical Properties

Molecular weight:

262.284

Molar refractivity:

56.902

Num. bonds:

13

Num. double bonds:

3

Num. triple bonds:

0

Num. heavy atoms:

14

Num. nitrogen atom:

0

Num. oxygen atoms:

5

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:

13.08

Lipophilicity

ALogP:

0.615

MLogP:

1.24

XLogP:

0.149

Water Solubility

CLogS:

-1.794

Geometric

PPSA-1:

305.044

PNSA-1:

224.009

RPCS:

0.118

RNCS:

0

THSA:

425.119

TPSA:

103.933

RHSA:

0.804

RPSA:

0.196

Electrostatic

RPCG:

0.268

RNCG:

0.217

Flexibility

Num. Rot. bonds:

7

Frac. of Rot. bonds:

0.538

Photostability

Num. arom. bonds:

0

Num. arom. atoms:

0

Num. arom. rings:

0

Num. rings:

0

Topological

topoRadius:

4

topoDiameter:

8

TopoPSA:

113.16
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

2.112

QEI:

0.793

Gau:

4.887