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Common name


athidathion

Formula


C8H15N2O4PS3

CAS


19691-80-6

IUPAC name


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

SMILES


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

INCHI


InChI=1S/C8H15N2O4PS3/c1-4-13-15(16,14-5-2)17-6-10-8(11)18-7(9-10)12-3/h4-6H2,1-3H3

Physicochemical Properties

Molecular weight:

330.384

Molar refractivity:

78.141

Num. bonds:

18

Num. double bonds:

3

Num. triple bonds:

0

Num. heavy atoms:

18

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:

18.1

Lipophilicity

ALogP:

3.232

MLogP:

1.24

XLogP:

2.62

Water Solubility

CLogS:

-1.906

Geometric

PPSA-1:

448.188

PNSA-1:

126.623

RPCS:

2.252

RNCS:

4.998

THSA:

468.083

TPSA:

106.727

RHSA:

0.814

RPSA:

0.186

Electrostatic

RPCG:

0.176

RNCG:

0.199

Flexibility

Num. Rot. bonds:

8

Frac. of Rot. bonds:

0.444

Photostability

Num. arom. bonds:

1

Num. arom. atoms:

2

Num. arom. rings:

1

Num. rings:

1

Topological

topoRadius:

5

topoDiameter:

10

TopoPSA:

149.62
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

1.473

QEI:

0.759

Gau:

4.977