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Common name


quinothion

Formula


C14H18NO3PS

CAS


22439-40-3

IUPAC name


O,O-diethyl O-(2-methyl-4-quinolinyl) phosphorothioate

SMILES


CCOP(=S)(OCC)Oc1cc(C)nc2ccccc12

INCHI


InChI=1S/C14H18NO3PS/c1-4-16-19(20,17-5-2)18-14-10-11(3)15-13-9-7-6-8-12(13)14/h6-10H,4-5H2,1-3H3

Physicochemical Properties

Molecular weight:

311.336

Molar refractivity:

86.943

Num. bonds:

21

Num. double bonds:

6

Num. triple bonds:

0

Num. heavy atoms:

20

Num. nitrogen atom:

1

Num. oxygen atoms:

3

Num. sulphur atoms :

1

Num. P atoms:

1

Num. halogen atoms:

0

Num. H-bond acc:

4

Num. H-bond donors:

1

Complexity of system:

61.06

Lipophilicity

ALogP:

1.951

MLogP:

2.34

XLogP:

3.823

Water Solubility

CLogS:

-4.341

Geometric

PPSA-1:

PNSA-1:

RPCS:

RNCS:

THSA:

TPSA:

RHSA:

RPSA:

Electrostatic

RPCG:

RNCG:

Flexibility

Num. Rot. bonds:

6

Frac. of Rot. bonds:

0.286

Photostability

Num. arom. bonds:

6

Num. arom. atoms:

6

Num. arom. rings:

2

Num. rings:

2

Topological

topoRadius:

5

topoDiameter:

9

TopoPSA:

69.59
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

1.088

QEI:

0.732

Gau:

6.838