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Common name


dimethoate

Formula


C5H12NO3PS2

CAS


60-51-5

IUPAC name


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

SMILES


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

INCHI


InChI=1S/C5H12NO3PS2/c1-6-5(7)4-12-10(11,8-2)9-3/h4H2,1-3H3,(H,6,7)

Physicochemical Properties

Molecular weight:

229.257

Molar refractivity:

54.537

Num. bonds:

11

Num. double bonds:

2

Num. triple bonds:

0

Num. heavy atoms:

12

Num. nitrogen atom:

1

Num. oxygen atoms:

3

Num. sulphur atoms :

2

Num. P atoms:

1

Num. halogen atoms:

0

Num. H-bond acc:

4

Num. H-bond donors:

1

Complexity of system:

11.07

Lipophilicity

ALogP:

0.829

MLogP:

1.24

XLogP:

0.899

Water Solubility

CLogS:

-0.785

Geometric

PPSA-1:

303.457

PNSA-1:

198.418

RPCS:

0.076

RNCS:

0

THSA:

410.551

TPSA:

91.324

RHSA:

0.818

RPSA:

0.182

Electrostatic

RPCG:

0.173

RNCG:

0.257

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:

102.73
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

1.591

QEI:

0.755

Gau:

5.928