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Common name


propetamphos

Formula


C10H20NO4PS

CAS


31218-83-4

IUPAC name


1-methylethyl (2E)-3-[[(ethylamino)methoxyphosphinothioyl]oxy]-2-butenoate

SMILES


CCNP(=S)(OC)O/C(=C/C(=O)OC(C)C)/C

INCHI


InChI=1S/C10H20NO4PS/c1-6-11-16(17,13-5)15-9(4)7-10(12)14-8(2)3/h7-8H,6H2,1-5H3,(H,11,17)/b9-7+

Physicochemical Properties

Molecular weight:

281.309

Molar refractivity:

72.627

Num. bonds:

16

Num. double bonds:

3

Num. triple bonds:

0

Num. heavy atoms:

17

Num. nitrogen atom:

1

Num. oxygen atoms:

4

Num. sulphur atoms :

1

Num. P atoms:

1

Num. halogen atoms:

0

Num. H-bond acc:

5

Num. H-bond donors:

1

Complexity of system:

16.07

Lipophilicity

ALogP:

1.027

MLogP:

1.79

XLogP:

3.104

Water Solubility

CLogS:

-1.8

Geometric

PPSA-1:

479.879

PNSA-1:

183.903

RPCS:

0.935

RNCS:

2.014

THSA:

556.381

TPSA:

107.401

RHSA:

0.838

RPSA:

0.162

Electrostatic

RPCG:

0.184

RNCG:

0.204

Flexibility

Num. Rot. bonds:

8

Frac. of Rot. bonds:

0.5

Photostability

Num. arom. bonds:

0

Num. arom. atoms:

0

Num. arom. rings:

0

Num. rings:

0

Topological

topoRadius:

5

topoDiameter:

10

TopoPSA:

98.69
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

1.656

QEI:

0.737

Gau:

5.774