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Common name


phenthoate

Formula


C12H17O4PS2

CAS


2597-03-7

IUPAC name


ethyl dimethoxyphosphinothioylthio(phenyl)acetate

SMILES


CCOC(=O)C(c1ccccc1)SP(=S)(OC)OC

INCHI


InChI=1S/C12H17O4PS2/c1-4-16-12(13)11(10-8-6-5-7-9-10)19-17(18,14-2)15-3/h5-9,11H,4H2,1-3H3

Physicochemical Properties

Molecular weight:

320.365

Molar refractivity:

86.177

Num. bonds:

19

Num. double bonds:

5

Num. triple bonds:

0

Num. heavy atoms:

19

Num. nitrogen atom:

0

Num. oxygen atoms:

4

Num. sulphur atoms :

2

Num. P atoms:

1

Num. halogen atoms:

0

Num. H-bond acc:

4

Num. H-bond donors:

0

Complexity of system:

19.07

Lipophilicity

ALogP:

2.876

MLogP:

2.01

XLogP:

2.725

Water Solubility

CLogS:

-2.736

Geometric

PPSA-1:

297.72

PNSA-1:

141.408

RPCS:

0

RNCS:

2.416

THSA:

415.584

TPSA:

23.545

RHSA:

0.946

RPSA:

0.054

Electrostatic

RPCG:

0.169

RNCG:

0.197

Flexibility

Num. Rot. bonds:

8

Frac. of Rot. bonds:

0.421

Photostability

Num. arom. bonds:

6

Num. arom. atoms:

6

Num. arom. rings:

1

Num. rings:

1

Topological

topoRadius:

4

topoDiameter:

8

TopoPSA:

111.96
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

1.511

QEI:

0.857

Gau:

6.001