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Common name


cyanthoate

Formula


C10H19N2O4PS

CAS


3734-95-0

IUPAC name


S-[2-[(1-cyano-1-methylethyl)amino]-2-oxoethyl] O,O-diethyl phosphorothioate

SMILES


CCOP(=O)(OCC)SCC(=O)NC(C)(C)C#N

INCHI


InChI=1S/C10H19N2O4PS/c1-5-15-17(14,16-6-2)18-7-9(13)12-10(3,4)8-11/h5-7H2,1-4H3,(H,12,13)

Physicochemical Properties

Molecular weight:

294.308

Molar refractivity:

69.403

Num. bonds:

17

Num. double bonds:

2

Num. triple bonds:

1

Num. heavy atoms:

18

Num. nitrogen atom:

2

Num. oxygen atoms:

4

Num. sulphur atoms :

1

Num. P atoms:

1

Num. halogen atoms:

0

Num. H-bond acc:

6

Num. H-bond donors:

1

Complexity of system:

17.08

Lipophilicity

ALogP:

0.957

MLogP:

1.68

XLogP:

-0.077

Water Solubility

CLogS:

-1.898

Geometric

PPSA-1:

222.73

PNSA-1:

208.32

RPCS:

0.184

RNCS:

0

THSA:

297.171

TPSA:

133.879

RHSA:

0.689

RPSA:

0.311

Electrostatic

RPCG:

0.208

RNCG:

0.166

Flexibility

Num. Rot. bonds:

9

Frac. of Rot. bonds:

0.529

Photostability

Num. arom. bonds:

1

Num. arom. atoms:

0

Num. arom. rings:

0

Num. rings:

0

Topological

topoRadius:

5

topoDiameter:

10

TopoPSA:

111.5
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

1.445

QEI:

0.51

Gau:

4.581