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Common name


colophonate

Formula


C6H9ClNO2PS3

CAS


50398-69-1

IUPAC name


S-[(5-chloro-2-thiazolyl)methyl] O,O-dimethyl phosphorodithioate

SMILES


COP(=S)(OC)SCc1ncc(Cl)s1

INCHI


InChI=1S/C6H9ClNO2PS3/c1-9-11(12,10-2)13-4-6-8-3-5(7)14-6/h3H,4H2,1-2H3

Physicochemical Properties

Molecular weight:

289.763

Molar refractivity:

69.159

Num. bonds:

14

Num. double bonds:

3

Num. triple bonds:

0

Num. heavy atoms:

14

Num. nitrogen atom:

1

Num. oxygen atoms:

2

Num. sulphur atoms :

3

Num. P atoms:

1

Num. halogen atoms:

1

Num. H-bond acc:

3

Num. H-bond donors:

0

Complexity of system:

14.08

Lipophilicity

ALogP:

1.873

MLogP:

1.24

XLogP:

1.889

Water Solubility

CLogS:

-2.745

Geometric

PPSA-1:

337.651

PNSA-1:

203.797

RPCS:

2.615

RNCS:

7.994

THSA:

451.328

TPSA:

90.12

RHSA:

0.834

RPSA:

0.166

Electrostatic

RPCG:

0.191

RNCG:

0.285

Flexibility

Num. Rot. bonds:

5

Frac. of Rot. bonds:

0.357

Photostability

Num. arom. bonds:

5

Num. arom. atoms:

5

Num. arom. rings:

1

Num. rings:

1

Topological

topoRadius:

4

topoDiameter:

8

TopoPSA:

126.79
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

1.83

QEI:

0.913

Gau:

6.39