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Common name


EBP

Formula


C11H17O3PS

CAS


13286-32-3

IUPAC name


O,O-diethyl S-(phenylmethyl) phosphorothioate

SMILES


CCOP(=O)(OCC)SCc1ccccc1

INCHI


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

Physicochemical Properties

Molecular weight:

260.064

Molar refractivity:

71.881

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:

3

Num. H-bond donors:

0

Complexity of system:

16.05

Lipophilicity

ALogP:

2.384

MLogP:

2.12

XLogP:

1.714

Water Solubility

CLogS:

-3.242

Geometric

PPSA-1:

411.786

PNSA-1:

166.439

RPCS:

2.981

RNCS:

1.962

THSA:

537.091

TPSA:

42.739

RHSA:

0.929

RPSA:

0.071

Electrostatic

RPCG:

0.289

RNCG:

0.23

Flexibility

Num. Rot. bonds: 7

7

Frac. of Rot. bonds:

0.438

AgroPAD

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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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

1.656

QEF:

0.671

Gau:

3.84668