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Common name


fosthietan

Formula


C6H12NO3PS2

CAS


21548-32-3

IUPAC name


diethyl N-1,3-dithietan-2-ylidenephosphoramidate

SMILES


CCOP(=O)(N=C1SCS1)OCC

INCHI


InChI=1S/C6H12NO3PS2/c1-3-9-11(8,10-4-2)7-6-12-5-13-6/h3-5H2,1-2H3

Physicochemical Properties

Molecular weight:

241.268

Molar refractivity:

55.46

Num. bonds:

13

Num. double bonds:

2

Num. triple bonds:

0

Num. heavy atoms:

13

Num. nitrogen atom:

1

Num. oxygen atoms:

3

Num. sulphur atoms :

2

Num. P atoms:

1

Num. halogen atoms:

0

Num. H-bond acc:

4

Num. H-bond donors:

0

Complexity of system:

13.07

Lipophilicity

ALogP:

1.668

MLogP:

1.35

XLogP:

1.029

Water Solubility

CLogS:

-1.775

Geometric

PPSA-1:

405.886

PNSA-1:

222.022

RPCS:

5.718

RNCS:

3.741

THSA:

554.967

TPSA:

72.942

RHSA:

0.884

RPSA:

0.116

Electrostatic

RPCG:

0.357

RNCG:

0.236

Flexibility

Num. Rot. bonds:

5

Frac. of Rot. bonds:

0.385

Photostability

Num. arom. bonds:

0

Num. arom. atoms:

0

Num. arom. rings:

0

Num. rings:

1

Topological

topoRadius:

4

topoDiameter:

7

TopoPSA:

108.3
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

2.01

QEI:

0.886

Gau:

6.346