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Common name


acetophos

Formula


C8H17O5PS

CAS


2425-25-4

IUPAC name


ethyl 2-[(diethoxyphosphinyl)thio]acetate

SMILES


CCOC(=O)CSP(=O)(OCC)OCC

INCHI


InChI=1S/C8H17O5PS/c1-4-11-8(9)7-15-14(10,12-5-2)13-6-3/h4-7H2,1-3H3

Physicochemical Properties

Molecular weight:

256.256

Molar refractivity:

58.277

Num. bonds:

14

Num. double bonds:

2

Num. triple bonds:

0

Num. heavy atoms:

15

Num. nitrogen atom:

0

Num. oxygen atoms:

5

Num. sulphur atoms :

1

Num. P atoms:

1

Num. halogen atoms:

0

Num. H-bond acc:

5

Num. H-bond donors:

0

Complexity of system:

14.07

Lipophilicity

ALogP:

1.225

MLogP:

1.57

XLogP:

0.748

Water Solubility

CLogS:

-1.964

Geometric

PPSA-1:

342.453

PNSA-1:

208.973

RPCS:

0.315

RNCS:

0

THSA:

467.202

TPSA:

84.224

RHSA:

0.847

RPSA:

0.153

Electrostatic

RPCG:

0.238

RNCG:

0.201

Flexibility

Num. Rot. bonds:

9

Frac. of Rot. bonds:

0.643

Photostability

Num. arom. bonds:

0

Num. arom. atoms:

0

Num. arom. rings:

0

Num. rings:

0

Topological

topoRadius:

5

topoDiameter:

9

TopoPSA:

96.94
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

1.96

QEI:

0.711

Gau:

4.851