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Common name


IPSP

Formula


C9H21O3PS3

CAS


5827-05-4

IUPAC name


S-[(ethylsulfinyl)methyl] O,O-bis(1-methylethyl) phosphorodithioate

SMILES


CCS(=O)CSP(=S)(OC(C)C)OC(C)C

INCHI


InChI=1S/C9H21O3PS3/c1-6-16(10)7-15-13(14,11-8(2)3)12-9(4)5/h8-9H,6-7H2,1-5H3

Physicochemical Properties

Molecular weight:

304.43

Molar refractivity:

79.223

Num. bonds:

15

Num. double bonds:

2

Num. triple bonds:

0

Num. heavy atoms:

16

Num. nitrogen atom:

0

Num. oxygen atoms:

3

Num. sulphur atoms :

3

Num. P atoms:

1

Num. halogen atoms:

0

Num. H-bond acc:

3

Num. H-bond donors:

0

Complexity of system:

15.07

Lipophilicity

ALogP:

1.3

MLogP:

1.68

XLogP:

2.7

Water Solubility

CLogS:

-2.541

Geometric

PPSA-1:

286.081

PNSA-1:

177.972

RPCS:

0.042

RNCS:

0

THSA:

414.792

TPSA:

49.261

RHSA:

0.894

RPSA:

0.106

Electrostatic

RPCG:

0.189

RNCG:

0.274

Flexibility

Num. Rot. bonds:

8

Frac. of Rot. bonds:

0.533

Photostability

Num. arom. bonds:

0

Num. arom. atoms:

0

Num. arom. rings:

0

Num. rings:

0

Topological

topoRadius:

4

topoDiameter:

8

TopoPSA:

121.94
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

2.039

QEI:

0.936

Gau:

6.277