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Common name


prothoate

Formula


C9H20NO3PS2

CAS


2275-18-5

IUPAC name


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

SMILES


CCOP(=S)(OCC)SCC(=O)NC(C)C

INCHI


InChI=1S/C9H20NO3PS2/c1-5-12-14(15,13-6-2)16-7-9(11)10-8(3)4/h8H,5-7H2,1-4H3,(H,10,11)

Physicochemical Properties

Molecular weight:

285.364

Molar refractivity:

72.623

Num. bonds:

15

Num. double bonds:

2

Num. triple bonds:

0

Num. heavy atoms:

16

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:

15.07

Lipophilicity

ALogP:

1.28

MLogP:

1.68

XLogP:

2.628

Water Solubility

CLogS:

-2.019

Geometric

PPSA-1:

330.151

PNSA-1:

110.228

RPCS:

0

RNCS:

0

THSA:

405.689

TPSA:

34.691

RHSA:

0.921

RPSA:

0.079

Electrostatic

RPCG:

0.154

RNCG:

0.226

Flexibility

Num. Rot. bonds:

9

Frac. of Rot. bonds:

0.6

Photostability

Num. arom. bonds:

1

Num. arom. atoms:

0

Num. arom. rings:

0

Num. rings:

0

Topological

topoRadius:

5

topoDiameter:

9

TopoPSA:

102.73
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

1.576

QEI:

0.71

Gau:

5.842