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Common name


demephion-O

Formula


C5H13O3PS2

CAS


682-80-4

IUPAC name


O,O-dimethyl O-[2-(methylthio)ethyl] phosphorothioate

SMILES


COP(=S)(OC)OCCSC

INCHI


InChI=1S/C5H13O3PS2/c1-6-9(10,7-2)8-4-5-11-3/h4-5H2,1-3H3

Physicochemical Properties

Molecular weight:

216.259

Molar refractivity:

53.308

Num. bonds:

10

Num. double bonds:

1

Num. triple bonds:

0

Num. heavy atoms:

11

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:

10.06

Lipophilicity

ALogP:

1.721

MLogP:

1.35

XLogP:

2.297

Water Solubility

CLogS:

-1.412

Geometric

PPSA-1:

447.218

PNSA-1:

114.772

RPCS:

1.912

RNCS:

13.421

THSA:

474.266

TPSA:

87.724

RHSA:

0.844

RPSA:

0.156

Electrostatic

RPCG:

0.263

RNCG:

0.28

Flexibility

Num. Rot. bonds:

6

Frac. of Rot. bonds:

0.6

Photostability

Num. arom. bonds:

0

Num. arom. atoms:

0

Num. arom. rings:

0

Num. rings:

0

Topological

topoRadius:

4

topoDiameter:

7

TopoPSA:

94.89
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

2.262

QEI:

0.9

Gau:

6.601