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Common name


azothoate

Formula


C14H14ClN2O3PS

CAS


5834-96-8

IUPAC name


O-[4-[(4-chlorophenyl)azo]phenyl] O,O-dimethyl phosphorothioate

SMILES


COP(=S)(OC)Oc1ccc(cc1)N=Nc1ccc(cc1)Cl

INCHI


InChI=1S/C14H14ClN2O3PS/c1-18-21(22,19-2)20-14-9-7-13(8-10-14)17-16-12-5-3-11(15)4-6-12/h3-10H,1-2H3

Physicochemical Properties

Molecular weight:

356.764

Molar refractivity:

95.004

Num. bonds:

23

Num. double bonds:

8

Num. triple bonds:

0

Num. heavy atoms:

22

Num. nitrogen atom:

2

Num. oxygen atoms:

3

Num. sulphur atoms :

1

Num. P atoms:

1

Num. halogen atoms:

1

Num. H-bond acc:

4

Num. H-bond donors:

0

Complexity of system:

67.08

Lipophilicity

ALogP:

2.84

MLogP:

2.12

XLogP:

4.436

Water Solubility

CLogS:

-4.589

Geometric

PPSA-1:

492.48

PNSA-1:

263.3

RPCS:

1.243

RNCS:

2.916

THSA:

689.763

TPSA:

66.018

RHSA:

0.913

RPSA:

0.087

Electrostatic

RPCG:

0.188

RNCG:

0.197

Flexibility

Num. Rot. bonds:

6

Frac. of Rot. bonds:

0.261

Photostability

Num. arom. bonds:

12

Num. arom. atoms:

12

Num. arom. rings:

2

Num. rings:

2

Topological

topoRadius:

7

topoDiameter:

14

TopoPSA:

94.31
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

1.243

QEI:

0.801

Gau:

6.416