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Common name


thicrofos

Formula


C13H18ClO3PS2

CAS


41219-32-3

IUPAC name


S-(6-chloro-3,4-dihydro-2H-1-benzothiopyran-4-yl) O,O-diethyl phosphorothioate

SMILES


CCOP(=O)(OCC)SC1CCSc2ccc(cc12)Cl

INCHI


InChI=1S/C13H18ClO3PS2/c1-3-16-18(15,17-4-2)20-13-7-8-19-12-6-5-10(14)9-11(12)13/h5-6,9,13H,3-4,7-8H2,1-2H3

Physicochemical Properties

Molecular weight:

352.837

Molar refractivity:

90.028

Num. bonds:

21

Num. double bonds:

4

Num. triple bonds:

0

Num. heavy atoms:

20

Num. nitrogen atom:

0

Num. oxygen atoms:

3

Num. sulphur atoms :

2

Num. P atoms:

1

Num. halogen atoms:

1

Num. H-bond acc:

3

Num. H-bond donors:

0

Complexity of system:

61.07

Lipophilicity

ALogP:

2.558

MLogP:

2.12

XLogP:

2.308

Water Solubility

CLogS:

-4.421

Geometric

PPSA-1:

383.378

PNSA-1:

267.207

RPCS:

2.47

RNCS:

2.595

THSA:

586.9

TPSA:

63.685

RHSA:

0.902

RPSA:

0.098

Electrostatic

RPCG:

0.273

RNCG:

0.218

Flexibility

Num. Rot. bonds:

6

Frac. of Rot. bonds:

0.286

Photostability

Num. arom. bonds:

6

Num. arom. atoms:

6

Num. arom. rings:

1

Num. rings:

2

Topological

topoRadius:

5

topoDiameter:

9

TopoPSA:

95.94
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

1.654

QEI:

0.927

Gau:

6.873