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Common name


propaphos

Formula


C13H21O4PS

CAS


7292-16-2

IUPAC name


4-(methylthio)phenyl dipropyl phosphate

SMILES


CCCOP(=O)(OCCC)Oc1ccc(cc1)SC

INCHI


InChI=1S/C13H21O4PS/c1-4-10-15-18(14,16-11-5-2)17-12-6-8-13(19-3)9-7-12/h6-9H,4-5,10-11H2,1-3H3

Physicochemical Properties

Molecular weight:

304.342

Molar refractivity:

81.155

Num. bonds:

19

Num. double bonds:

4

Num. triple bonds:

0

Num. heavy atoms:

19

Num. nitrogen atom:

0

Num. oxygen atoms:

4

Num. sulphur atoms :

1

Num. P atoms:

1

Num. halogen atoms:

0

Num. H-bond acc:

3

Num. H-bond donors:

0

Complexity of system:

19.06

Lipophilicity

ALogP:

0.654

MLogP:

2.23

XLogP:

2.605

Water Solubility

CLogS:

-3.91

Geometric

PPSA-1:

404.187

PNSA-1:

199.2

RPCS:

0.533

RNCS:

2.61

THSA:

536.949

TPSA:

66.438

RHSA:

0.89

RPSA:

0.11

Electrostatic

RPCG:

0.302

RNCG:

0.187

Flexibility

Num. Rot. bonds:

9

Frac. of Rot. bonds:

0.474

Photostability

Num. arom. bonds:

6

Num. arom. atoms:

6

Num. arom. rings:

1

Num. rings:

1

Topological

topoRadius:

6

topoDiameter:

11

TopoPSA:

79.87
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

1.831

QEI:

0.765

Gau:

6.085