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Common name


demeton-S

Formula


C8H19O3PS2

CAS


126-75-0

IUPAC name


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

SMILES


CCOP(=O)(OCC)SCCSCC

INCHI


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

Physicochemical Properties

Molecular weight:

258.338

Molar refractivity:

64.641

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:

2.131

MLogP:

1.68

XLogP:

2.216

Water Solubility

CLogS:

-2.79

Geometric

PPSA-1:

294.542

PNSA-1:

179.425

RPCS:

0

RNCS:

2.486

THSA:

435.634

TPSA:

38.333

RHSA:

0.919

RPSA:

0.081

Electrostatic

RPCG:

0.315

RNCG:

0.252

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:

95.94
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

2.194

QEI:

0.81

Gau:

6.365