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Common name


demephion-S

Formula


C5H13O3PS2

CAS


2587-90-8

IUPAC name


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

SMILES


COP(=O)(OC)SCCSC

INCHI


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

Physicochemical Properties

Molecular weight:

216.259

Molar refractivity:

51.76

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:

1.38

MLogP:

1.35

XLogP:

1.012

Water Solubility

CLogS:

-1.579

Geometric

PPSA-1:

238.22

PNSA-1:

148.198

RPCS:

1.543

RNCS:

2.408

THSA:

325.794

TPSA:

60.624

RHSA:

0.843

RPSA:

0.157

Electrostatic

RPCG:

0.35

RNCG:

0.283

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:

95.94
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

2.262

QEI:

0.895

Gau:

6.513