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Common name


ethoate-methyl

Formula


C6H14NO3PS2

CAS


116-01-8

IUPAC name


S-[2-(ethylamino)-2-oxoethyl] O,O-dimethyl phosphorodithioate

SMILES


CCNC(=O)CSP(=S)(OC)OC

INCHI


InChI=1S/C6H14NO3PS2/c1-4-7-6(8)5-13-11(12,9-2)10-3/h4-5H2,1-3H3,(H,7,8)

Physicochemical Properties

Molecular weight:

243.284

Molar refractivity:

58.83

Num. bonds:

12

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:

1

Complexity of system:

12.07

Lipophilicity

ALogP:

1.079

MLogP:

1.35

XLogP:

1.322

Water Solubility

CLogS:

-1.189

Geometric

PPSA-1:

304.366

PNSA-1:

225.893

RPCS:

0.037

RNCS:

0.043

THSA:

474.623

TPSA:

55.637

RHSA:

0.895

RPSA:

0.105

Electrostatic

RPCG:

0.167

RNCG:

0.249

Flexibility

Num. Rot. bonds:

7

Frac. of Rot. bonds:

0.583

Photostability

Num. arom. bonds:

1

Num. arom. atoms:

0

Num. arom. rings:

0

Num. rings:

0

Topological

topoRadius:

4

topoDiameter:

8

TopoPSA:

102.73
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

1.767

QEI:

0.784

Gau:

6.027