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Common name


coumithoate

Formula


C17H21O5PS

CAS


572-48-5

IUPAC name


O,O-diethyl O-(7,8,9,10-tetrahydro-6-oxo-6H-dibenzo[b,d]pyran-3-yl) phosphorothioate

SMILES


CCOP(=S)(OCC)Oc1ccc2c3CCCCc3c(=O)oc2c1

INCHI


InChI=1S/C17H21O5PS/c1-3-19-23(24,20-4-2)22-12-9-10-14-13-7-5-6-8-15(13)17(18)21-16(14)11-12/h9-11H,3-8H2,1-2H3

Physicochemical Properties

Molecular weight:

368.384

Molar refractivity:

97.096

Num. bonds:

26

Num. double bonds:

6

Num. triple bonds:

0

Num. heavy atoms:

24

Num. nitrogen atom:

0

Num. oxygen atoms:

5

Num. sulphur atoms :

1

Num. P atoms:

1

Num. halogen atoms:

0

Num. H-bond acc:

3

Num. H-bond donors:

1

Complexity of system:

124.07

Lipophilicity

ALogP:

1.354

MLogP:

2.56

XLogP:

4.299

Water Solubility

CLogS:

-5.24

Geometric

PPSA-1:

PNSA-1:

RPCS:

RNCS:

THSA:

TPSA:

RHSA:

RPSA:

Electrostatic

RPCG:

RNCG:

Flexibility

Num. Rot. bonds:

6

Frac. of Rot. bonds:

0.231

Photostability

Num. arom. bonds:

6

Num. arom. atoms:

6

Num. arom. rings:

2

Num. rings:

3

Topological

topoRadius:

6

topoDiameter:

12

TopoPSA:

95.89
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

1.106

QEI:

0.729

Gau:

5.585