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Common name


lythidathion

Formula


C7H13N2O4PS3

CAS


2669-32-1

IUPAC name


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

SMILES


CCOc1nn(CSP(=S)(OC)OC)c(=O)s1

INCHI


InChI=1S/C7H13N2O4PS3/c1-4-13-6-8-9(7(10)17-6)5-16-14(15,11-2)12-3/h4-5H2,1-3H3

Physicochemical Properties

Molecular weight:

316.358

Molar refractivity:

73.847

Num. bonds:

17

Num. double bonds:

3

Num. triple bonds:

0

Num. heavy atoms:

17

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:

17.1

Lipophilicity

ALogP:

2.981

MLogP:

1.13

XLogP:

2.197

Water Solubility

CLogS:

-1.51

Geometric

PPSA-1:

429.525

PNSA-1:

142.249

RPCS:

0.817

RNCS:

2.795

THSA:

481.753

TPSA:

90.02

RHSA:

0.843

RPSA:

0.157

Electrostatic

RPCG:

0.181

RNCG:

0.202

Flexibility

Num. Rot. bonds:

7

Frac. of Rot. bonds:

0.412

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:

1.763

QEI:

0.806

Gau:

5.271