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Common name


dialifos

Formula


C14H17ClNO4PS2

CAS


10311-84-9

IUPAC name


S-[2-chloro-1-(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)ethyl] O,O-diethyl phosphorodithioate

SMILES


CCOP(=S)(OCC)SC(CCl)N1C(=O)c2ccccc2C1=O

INCHI


InChI=1S/C14H17ClNO4PS2/c1-3-19-21(22,20-4-2)23-12(9-15)16-13(17)10-7-5-6-8-11(10)14(16)18/h5-8,12H,3-4,9H2,1-2H3

Physicochemical Properties

Molecular weight:

393.846

Molar refractivity:

92.831

Num. bonds:

24

Num. double bonds:

7

Num. triple bonds:

0

Num. heavy atoms:

23

Num. nitrogen atom:

1

Num. oxygen atoms:

4

Num. sulphur atoms :

2

Num. P atoms:

1

Num. halogen atoms:

1

Num. H-bond acc:

5

Num. H-bond donors:

0

Complexity of system:

70.09

Lipophilicity

ALogP:

3.406

MLogP:

2.01

XLogP:

3.187

Water Solubility

CLogS:

-3.85

Geometric

PPSA-1:

439.014

PNSA-1:

266.887

RPCS:

0.778

RNCS:

2.711

THSA:

587.098

TPSA:

118.803

RHSA:

0.832

RPSA:

0.168

Electrostatic

RPCG:

0.129

RNCG:

0.171

Flexibility

Num. Rot. bonds:

8

Frac. of Rot. bonds:

0.333

Photostability

Num. arom. bonds:

6

Num. arom. atoms:

6

Num. arom. rings:

1

Num. rings:

2

Topological

topoRadius:

5

topoDiameter:

10

TopoPSA:

123.04
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

1.407

QEI:

0.699

Gau:

4.774