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Common name


chlorthiophos

Formula


C11H15Cl2O3PS2

CAS


60238-56-4 (mixture); 77503-28-7 (component (i)); 21923-23-9 (component (ii)); 77503-29-8 (component (iii))

IUPAC name


O-[dichloro(methylthio)phenyl] O,O-diethyl phosphorothioate

SMILES


CCOP(=S)(OCC)Oc1cc(c(cc1Cl)Cl)SC

INCHI


InChI=1S/C11H15Cl2O3PS2/c1-4-14-17(18,15-5-2)16-10-7-11(19-3)9(13)6-8(10)12/h6-7H,4-5H2,1-3H3

Physicochemical Properties

Molecular weight:

361.245

Molar refractivity:

91.514

Num. bonds:

19

Num. double bonds:

4

Num. triple bonds:

0

Num. heavy atoms:

19

Num. nitrogen atom:

0

Num. oxygen atoms:

3

Num. sulphur atoms :

2

Num. P atoms:

1

Num. halogen atoms:

2

Num. H-bond acc:

2

Num. H-bond donors:

0

Complexity of system:

19.08

Lipophilicity

ALogP:

3.446

MLogP:

1.79

XLogP:

4.994

Water Solubility

CLogS:

-4.804

Geometric

PPSA-1:

409.997

PNSA-1:

314.585

RPCS:

0.189

RNCS:

4.623

THSA:

681.864

TPSA:

42.717

RHSA:

0.941

RPSA:

0.059

Electrostatic

RPCG:

0.215

RNCG:

0.222

Flexibility

Num. Rot. bonds:

7

Frac. of Rot. bonds:

0.368

Photostability

Num. arom. bonds:

6

Num. arom. atoms:

6

Num. arom. rings:

1

Num. rings:

1

Topological

topoRadius:

5

topoDiameter:

9

TopoPSA:

94.89
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

1.92

QEI:

0.851

Gau:

6.599