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Common name


heterophos

Formula


C11H17O3PS

CAS


40626-35-5

IUPAC name


O-ethyl O-phenyl S-propyl phosphorothioate

SMILES


CCCSP(=O)(OCC)Oc1ccccc1

INCHI


InChI=1S/C11H17O3PS/c1-3-10-16-15(12,13-4-2)14-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3

Physicochemical Properties

Molecular weight:

260.29

Molar refractivity:

71.249

Num. bonds:

16

Num. double bonds:

4

Num. triple bonds:

0

Num. heavy atoms:

16

Num. nitrogen atom:

0

Num. oxygen atoms:

3

Num. sulphur atoms :

1

Num. P atoms:

1

Num. halogen atoms:

0

Num. H-bond acc:

2

Num. H-bond donors:

0

Complexity of system:

16.05

Lipophilicity

ALogP:

1.544

MLogP:

2.12

XLogP:

2.427

Water Solubility

CLogS:

-3.242

Geometric

PPSA-1:

204.264

PNSA-1:

177.155

RPCS:

0.135

RNCS:

3.04

THSA:

335.868

TPSA:

45.551

RHSA:

0.881

RPSA:

0.119

Electrostatic

RPCG:

0.307

RNCG:

0.242

Flexibility

Num. Rot. bonds:

7

Frac. of Rot. bonds:

0.438

Photostability

Num. arom. bonds:

6

Num. arom. atoms:

6

Num. arom. rings:

1

Num. rings:

1

Topological

topoRadius:

5

topoDiameter:

9

TopoPSA:

70.64
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

2.145

QEI:

0.89

Gau:

7.049