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Common name


dicapthon

Formula


C8H9ClNO5PS

CAS


2463-84-5

IUPAC name


O-(2-chloro-4-nitrophenyl) O,O-dimethyl phosphorothioate

SMILES


COP(=S)(OC)OC1=C(C=C(C=C1)[N+](=O)[O-])Cl

INCHI


InChI=1S/C8H9ClNO5PS/c1-13-16(17,14-2)15-8-4-3-6(10(11)12)5-7(8)9/h3-5H,1-2H3

Physicochemical Properties

Molecular weight:

297.653

Molar refractivity:

68.61

Num. bonds:

17

Num. double bonds:

5

Num. triple bonds:

0

Num. heavy atoms:

17

Num. nitrogen atom:

1

Num. oxygen atoms:

5

Num. sulphur atoms :

1

Num. P atoms:

1

Num. halogen atoms:

1

Num. H-bond acc:

2

Num. H-bond donors:

0

Complexity of system:

17.09

Lipophilicity

ALogP:

2.544

MLogP:

1.35

XLogP:

3.091

Water Solubility

CLogS:

-2.626

Geometric

PPSA-1:

254.935

PNSA-1:

259.915

RPCS:

0.197

RNCS:

5.06

THSA:

464.272

TPSA:

50.577

RHSA:

0.902

RPSA:

0.098

Electrostatic

RPCG:

0.223

RNCG:

0.234

Flexibility

Num. Rot. bonds:

5

Frac. of Rot. bonds:

0.294

Photostability

Num. arom. bonds:

6

Num. arom. atoms:

6

Num. arom. rings:

1

Num. rings:

1

Topological

topoRadius:

5

topoDiameter:

9

TopoPSA:

112.73
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

1.913

QEI:

0.88

Gau:

5.842