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Common name


disulfoton

Formula


C8H19O2PS3

CAS


298-04-4

IUPAC name


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

SMILES


CCOP(=S)(OCC)SCCSCC

INCHI


InChI=1S/C8H19O2PS3/c1-4-9-11(12,10-5-2)14-8-7-13-6-3/h4-8H2,1-3H3

Physicochemical Properties

Molecular weight:

274.404

Molar refractivity:

72.632

Num. bonds:

13

Num. double bonds:

1

Num. triple bonds:

0

Num. heavy atoms:

14

Num. nitrogen atom:

0

Num. oxygen atoms:

2

Num. sulphur atoms :

3

Num. P atoms:

1

Num. halogen atoms:

0

Num. H-bond acc:

2

Num. H-bond donors:

0

Complexity of system:

13.06

Lipophilicity

ALogP:

3.031

MLogP:

1.68

XLogP:

4.167

Water Solubility

CLogS:

-2.988

Geometric

PPSA-1:

328.298

PNSA-1:

149.802

RPCS:

0

RNCS:

0

THSA:

468.217

TPSA:

9.882

RHSA:

0.979

RPSA:

0.021

Electrostatic

RPCG:

0.213

RNCG:

0.314

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:

110.96
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

2.204

QEI:

0.773

Gau:

5.847