Responsive image

Common name


methylacetophos

Formula


C6H13O5PS

CAS


2088-72-4

IUPAC name


ethyl 2-[(dimethoxyphosphinyl)thio]acetate

SMILES


CCOC(=O)CSP(=O)(OC)OC

INCHI


InChI=1S/C6H13O5PS/c1-4-11-6(7)5-13-12(8,9-2)10-3/h4-5H2,1-3H3

Physicochemical Properties

Molecular weight:

228.203

Molar refractivity:

49.69

Num. bonds:

12

Num. double bonds:

2

Num. triple bonds:

0

Num. heavy atoms:

13

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:

12.07

Lipophilicity

ALogP:

0.724

MLogP:

1.35

XLogP:

-0.098

Water Solubility

CLogS:

-1.158

Geometric

PPSA-1:

308.773

PNSA-1:

217.219

RPCS:

0.33

RNCS:

0

THSA:

425.57

TPSA:

100.422

RHSA:

0.809

RPSA:

0.191

Electrostatic

RPCG:

0.25

RNCG:

0.211

Flexibility

Num. Rot. bonds:

7

Frac. of Rot. bonds:

0.583

Photostability

Num. arom. bonds:

0

Num. arom. atoms:

0

Num. arom. rings:

0

Num. rings:

0

Topological

topoRadius:

4

topoDiameter:

8

TopoPSA:

96.94
Responsive image

Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

2.112

QEI:

0.77

Gau:

4.944