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Common name


temephos

Formula


C16H20O6P2S3

CAS


3383-96-8

IUPAC name


O,O'-(thiodi-4,1-phenylene) bis(O,O-dimethyl phosphorothioate)

SMILES


COP(=S)(OC)Oc1ccc(cc1)Sc1ccc(cc1)OP(=S)(OC)OC

INCHI


InChI=1S/C16H20O6P2S3/c1-17-23(25,18-2)21-13-5-9-15(10-6-13)27-16-11-7-14(8-12-16)22-24(26,19-3)20-4/h5-12H,1-4H3

Physicochemical Properties

Molecular weight:

466.469

Molar refractivity:

127.802

Num. bonds:

28

Num. double bonds:

8

Num. triple bonds:

0

Num. heavy atoms:

27

Num. nitrogen atom:

0

Num. oxygen atoms:

6

Num. sulphur atoms :

3

Num. P atoms:

2

Num. halogen atoms:

0

Num. H-bond acc:

4

Num. H-bond donors:

0

Complexity of system:

82.11

Lipophilicity

ALogP:

3.62

MLogP:

2.01

XLogP:

4.677

Water Solubility

CLogS:

-4.107

Geometric

PPSA-1:

488.243

PNSA-1:

206.343

RPCS:

0.15

RNCS:

3.117

THSA:

569.832

TPSA:

124.754

RHSA:

0.82

RPSA:

0.18

Electrostatic

RPCG:

0.136

RNCG:

0.143

Flexibility

Num. Rot. bonds:

10

Frac. of Rot. bonds:

0.357

Photostability

Num. arom. bonds:

12

Num. arom. atoms:

12

Num. arom. rings:

2

Num. rings:

2

Topological

topoRadius:

8

topoDiameter:

16

TopoPSA:

164.48
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

0.974

QEI:

0.388

Gau:

3.392