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Common name


isothioate

Formula


C7H17O2PS3

CAS


36614-38-7

IUPAC name


O,O-dimethyl S-[2-[(1-methylethyl)thio]ethyl] phosphorodithioate

SMILES


CC(C)SCCSP(=S)(OC)OC

INCHI


InChI=1S/C7H17O2PS3/c1-7(2)12-5-6-13-10(11,8-3)9-4/h7H,5-6H2,1-4H3

Physicochemical Properties

Molecular weight:

260.377

Molar refractivity:

69.25

Num. bonds:

12

Num. double bonds:

1

Num. triple bonds:

0

Num. heavy atoms:

13

Num. nitrogen atom:

0

Num. oxygen atoms:

2

Num. sulphur atoms :

3

Num. P atoms:

1

Num. halogen atoms:

0

Num. H-bond acc:

2

Num. H-bond donors:

0

Complexity of system:

12.06

Lipophilicity

ALogP:

2.229

MLogP:

1.57

XLogP:

3.618

Water Solubility

CLogS:

-2.214

Geometric

PPSA-1:

345.398

PNSA-1:

158.919

RPCS:

0.049

RNCS:

0.112

THSA:

486.042

TPSA:

18.276

RHSA:

0.964

RPSA:

0.036

Electrostatic

RPCG:

0.221

RNCG:

0.329

Flexibility

Num. Rot. bonds:

7

Frac. of Rot. bonds:

0.583

Photostability

Num. arom. bonds:

0

Num. arom. atoms:

0

Num. arom. rings:

0

Num. rings:

0

Topological

topoRadius:

4

topoDiameter:

8

TopoPSA:

110.96
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

2.471

QEI:

0.924

Gau:

6.36