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Common name


omethoate

Formula


C5H12NO4PS

CAS


1113-02-6

IUPAC name


O,O-dimethyl S-[2-(methylamino)-2-oxoethyl] phosphorothioate

SMILES


CNC(=O)CSP(=O)(OC)OC

INCHI


InChI=1S/C5H12NO4PS/c1-6-5(7)4-12-11(8,9-2)10-3/h4H2,1-3H3,(H,6,7)

Physicochemical Properties

Molecular weight:

213.192

Molar refractivity:

46.546

Num. bonds:

11

Num. double bonds:

2

Num. triple bonds:

0

Num. heavy atoms:

12

Num. nitrogen atom:

1

Num. oxygen atoms:

4

Num. sulphur atoms :

1

Num. P atoms:

1

Num. halogen atoms:

0

Num. H-bond acc:

5

Num. H-bond donors:

1

Complexity of system:

11.07

Lipophilicity

ALogP:

-0.07

MLogP:

1.24

XLogP:

-1.052

Water Solubility

CLogS:

-0.582

Geometric

PPSA-1:

267.158

PNSA-1:

231.349

RPCS:

0.231

RNCS:

0

THSA:

375.469

TPSA:

123.038

RHSA:

0.753

RPSA:

0.247

Electrostatic

RPCG:

0.262

RNCG:

0.212

Flexibility

Num. Rot. bonds:

6

Frac. of Rot. bonds:

0.545

Photostability

Num. arom. bonds:

1

Num. arom. atoms:

0

Num. arom. rings:

0

Num. rings:

0

Topological

topoRadius:

4

topoDiameter:

7

TopoPSA:

87.71
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

1.649

QEI:

0.574

Gau:

4.959