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Common name


methidathion

Formula


C6H11N2O4PS3

CAS


950-37-8

IUPAC name


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

SMILES


COc1nn(CSP(=S)(OC)OC)c(=O)s1

INCHI


InChI=1S/C6H11N2O4PS3/c1-10-5-7-8(6(9)16-5)4-15-13(14,11-2)12-3/h4H2,1-3H3

Physicochemical Properties

Molecular weight:

302.331

Molar refractivity:

69.553

Num. bonds:

16

Num. double bonds:

3

Num. triple bonds:

0

Num. heavy atoms:

16

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:

16.1

Lipophilicity

ALogP:

2.731

MLogP:

1.02

XLogP:

1.774

Water Solubility

CLogS:

-1.112

Geometric

PPSA-1:

375.808

PNSA-1:

121.576

RPCS:

0.977

RNCS:

4.819

THSA:

385.359

TPSA:

112.024

RHSA:

0.775

RPSA:

0.225

Electrostatic

RPCG:

0.185

RNCG:

0.208

Flexibility

Num. Rot. bonds:

6

Frac. of Rot. bonds:

0.375

Photostability

Num. arom. bonds:

1

Num. arom. atoms:

2

Num. arom. rings:

1

Num. rings:

1

Topological

topoRadius:

5

topoDiameter:

9

TopoPSA:

149.62
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

1.587

QEI:

0.814

Gau:

5.41