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Common name


pyrazothion

Formula


C8H15N2O3PS

CAS


108-35-0

IUPAC name


O,O-diethyl O-(3-methyl-1H-pyrazol-5-yl) phosphorothioate

SMILES


CCOP(=S)(OCC)Oc1cc(C)[nH]n1

INCHI


InChI=1S/C8H15N2O3PS/c1-4-11-14(15,12-5-2)13-8-6-7(3)9-10-8/h6H,4-5H2,1-3H3,(H,9,10)

Physicochemical Properties

Molecular weight:

250.255

Molar refractivity:

51.313

Num. bonds:

15

Num. double bonds:

1

Num. triple bonds:

0

Num. heavy atoms:

15

Num. nitrogen atom:

2

Num. oxygen atoms:

3

Num. sulphur atoms :

1

Num. P atoms:

1

Num. halogen atoms:

0

Num. H-bond acc:

4

Num. H-bond donors:

2

Complexity of system:

15.07

Lipophilicity

ALogP:

1.105

MLogP:

1.57

XLogP:

3.414

Water Solubility

CLogS:

-2.503

Geometric

PPSA-1:

536.983

PNSA-1:

154.133

RPCS:

5.171

RNCS:

5.93

THSA:

590.777

TPSA:

100.339

RHSA:

0.855

RPSA:

0.145

Electrostatic

RPCG:

0.198

RNCG:

0.207

Flexibility

Num. Rot. bonds:

6

Frac. of Rot. bonds:

0.4

Photostability

Num. arom. bonds:

5

Num. arom. atoms:

5

Num. arom. rings:

0

Num. rings:

1

Topological

topoRadius:

4

topoDiameter:

8

TopoPSA:

101.17
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

1.435

QEI:

0.678

Gau:

6.203