Responsive image

Common name


thiofanox

Formula


C9H18N2O2S

CAS


39196-18-4

IUPAC name


3,3-dimethyl-1-(methylthio)-2-butanone O-[(methylamino)carbonyl]oxime

SMILES


CC(C)(C)/C(=NOC(=O)NC)/CSC

INCHI


InChI=1S/C9H18N2O2S/c1-9(2,3)7(6-14-5)11-13-8(12)10-4/h6H2,1-5H3,(H,10,12)

Physicochemical Properties

Molecular weight:

218.316

Molar refractivity:

58.272

Num. bonds:

13

Num. double bonds:

2

Num. triple bonds:

0

Num. heavy atoms:

14

Num. nitrogen atom:

2

Num. oxygen atoms:

2

Num. sulphur atoms :

1

Num. P atoms:

0

Num. halogen atoms:

0

Num. H-bond acc:

1

Num. H-bond donors:

1

Complexity of system:

13.05

Lipophilicity

ALogP:

1.96

MLogP:

1.9

XLogP:

1.788

Water Solubility

CLogS:

-1.74

Geometric

PPSA-1:

394.447

PNSA-1:

164.586

RPCS:

2.741

RNCS:

6.88

THSA:

512.123

TPSA:

46.909

RHSA:

0.916

RPSA:

0.084

Electrostatic

RPCG:

0.323

RNCG:

0.218

Flexibility

Num. Rot. bonds:

6

Frac. of Rot. bonds:

0.462

Photostability

Num. arom. bonds:

1

Num. arom. atoms:

2

Num. arom. rings:

0

Num. rings:

0

Topological

topoRadius:

4

topoDiameter:

8

TopoPSA:

63.96
Responsive image

Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

1.841

QEI:

0.736

Gau:

6.058