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Common name


fosmethilan

Formula


C13H19ClNO3PS2

CAS


83733-82-8

IUPAC name


S-[[(2-chlorophenyl)(1-oxobutyl)amino]methyl] O,O-dimethyl phosphorodithioate

SMILES


CCCC(=O)N(CSP(=S)(OC)OC)c1ccccc1Cl

INCHI


InChI=1S/C13H19ClNO3PS2/c1-4-7-13(16)15(10-21-19(20,17-2)18-3)12-9-6-5-8-11(12)14/h5-6,8-9H,4,7,10H2,1-3H3

Physicochemical Properties

Molecular weight:

367.852

Molar refractivity:

96.871

Num. bonds:

21

Num. double bonds:

5

Num. triple bonds:

0

Num. heavy atoms:

21

Num. nitrogen atom:

1

Num. oxygen atoms:

3

Num. sulphur atoms :

2

Num. P atoms:

1

Num. halogen atoms:

1

Num. H-bond acc:

4

Num. H-bond donors:

0

Complexity of system:

21.08

Lipophilicity

ALogP:

2.057

MLogP:

2.01

XLogP:

3.295

Water Solubility

CLogS:

-3.83

Geometric

PPSA-1:

295.176

PNSA-1:

178.673

RPCS:

0.03

RNCS:

0

THSA:

432.248

TPSA:

41.6

RHSA:

0.912

RPSA:

0.088

Electrostatic

RPCG:

0.135

RNCG:

0.199

Flexibility

Num. Rot. bonds:

9

Frac. of Rot. bonds:

0.429

Photostability

Num. arom. bonds:

8

Num. arom. atoms:

6

Num. arom. rings:

1

Num. rings:

1

Topological

topoRadius:

5

topoDiameter:

9

TopoPSA:

107.66
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

1.562

QEI:

0.778

Gau:

6.02