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Common name


phenkapton

Formula


C11H15Cl2O2PS3

CAS


2275-14-1

IUPAC name


S-[[(2,5-dichlorophenyl)thio]methyl] O,O-diethyl phosphorodithioate

SMILES


CCOP(=S)(OCC)SCSc1cc(ccc1Cl)Cl

INCHI


InChI=1S/C11H15Cl2O2PS3/c1-3-14-16(17,15-4-2)19-8-18-11-7-9(12)5-6-10(11)13/h5-7H,3-4,8H2,1-2H3

Physicochemical Properties

Molecular weight:

377.31

Molar refractivity:

97.167

Num. bonds:

19

Num. double bonds:

4

Num. triple bonds:

0

Num. heavy atoms:

19

Num. nitrogen atom:

0

Num. oxygen atoms:

2

Num. sulphur atoms :

3

Num. P atoms:

1

Num. halogen atoms:

2

Num. H-bond acc:

2

Num. H-bond donors:

0

Complexity of system:

19.08

Lipophilicity

ALogP:

4.354

MLogP:

1.79

XLogP:

4.807

Water Solubility

CLogS:

-5.028

Geometric

PPSA-1:

243.463

PNSA-1:

224.854

RPCS:

0.039

RNCS:

0

THSA:

462.629

TPSA:

5.688

RHSA:

0.988

RPSA:

0.012

Electrostatic

RPCG:

0.175

RNCG:

0.257

Flexibility

Num. Rot. bonds:

8

Frac. of Rot. bonds:

0.421

Photostability

Num. arom. bonds:

6

Num. arom. atoms:

6

Num. arom. rings:

1

Num. rings:

1

Topological

topoRadius:

5

topoDiameter:

10

TopoPSA:

110.96
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

1.646

QEI:

0.739

Gau:

5.611