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Common name


prothidathion

Formula


C10H19N2O4PS3

CAS


20276-83-9

IUPAC name


O,O-diethyl S-[[5-(1-methylethoxy)-2-oxo-1,3,4-thiadiazol-3(2H)-yl]methyl] phosphorodithioate

SMILES


CCOP(=S)(OCC)SCn1c(=O)sc(n1)OC(C)C

INCHI


InChI=1S/C10H19N2O4PS3/c1-5-14-17(18,15-6-2)19-7-12-10(13)20-9(11-12)16-8(3)4/h8H,5-7H2,1-4H3

Physicochemical Properties

Molecular weight:

358.438

Molar refractivity:

87.639

Num. bonds:

20

Num. double bonds:

3

Num. triple bonds:

0

Num. heavy atoms:

20

Num. nitrogen atom:

2

Num. oxygen atoms:

4

Num. sulphur atoms :

3

Num. P atoms:

1

Num. halogen atoms:

0

Num. H-bond acc:

5

Num. H-bond donors:

0

Complexity of system:

20.1

Lipophilicity

ALogP:

3.181

MLogP:

1.46

XLogP:

3.503

Water Solubility

CLogS:

-2.324

Geometric

PPSA-1:

507.339

PNSA-1:

118.89

RPCS:

0.92

RNCS:

1.059

THSA:

553.712

TPSA:

72.517

RHSA:

0.884

RPSA:

0.116

Electrostatic

RPCG:

0.169

RNCG:

0.188

Flexibility

Num. Rot. bonds:

9

Frac. of Rot. bonds:

0.45

Photostability

Num. arom. bonds:

1

Num. arom. atoms:

2

Num. arom. rings:

1

Num. rings:

1

Topological

topoRadius:

6

topoDiameter:

11

TopoPSA:

149.62
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

1.523

QEI:

0.674

Gau:

4.656