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Common name


thiofluoximate

Formula


C23H21ClFNOS

CAS


860028-12-2

IUPAC name


1-(4-chloro-3-fluorophenyl)-2-(methylthio)ethanone O-[(2-methyl-[1,1'-biphenyl]-3-yl)methyl]oxime

SMILES


Cc1c(cccc1c1ccccc1)CON=C(CSC)c1ccc(c(c1)F)Cl

INCHI


InChI=1S/C23H21ClFNOS/c1-16-19(9-6-10-20(16)17-7-4-3-5-8-17)14-27-26-23(15-28-2)18-11-12-21(24)22(25)13-18/h3-13H,14-15H2,1-2H3

Physicochemical Properties

Molecular weight:

413.935

Molar refractivity:

128.1

Num. bonds:

30

Num. double bonds:

10

Num. triple bonds:

0

Num. heavy atoms:

28

Num. nitrogen atom:

1

Num. oxygen atoms:

1

Num. sulphur atoms :

1

Num. P atoms:

0

Num. halogen atoms:

2

Num. H-bond acc:

0

Num. H-bond donors:

0

Complexity of system:

144.05

Lipophilicity

ALogP:

4.396

MLogP:

3.44

XLogP:

5.97

Water Solubility

CLogS:

-8.099

Geometric

PPSA-1:

453.801

PNSA-1:

364.781

RPCS:

3.055

RNCS:

0.4

THSA:

771.544

TPSA:

47.038

RHSA:

0.943

RPSA:

0.057

Electrostatic

RPCG:

0.094

RNCG:

0.156

Flexibility

Num. Rot. bonds:

7

Frac. of Rot. bonds:

0.233

Photostability

Num. arom. bonds:

19

Num. arom. atoms:

18

Num. arom. rings:

3

Num. rings:

3

Topological

topoRadius:

8

topoDiameter:

15

TopoPSA:

46.89
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

1.717

QEI:

0.481

Gau:

4.285