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Common name


butathiofos

Formula


C12H21N2O3PS

CAS


90338-20-8

IUPAC name


O-[2-(1,1-dimethylethyl)-5-pyrimidinyl] O,O-diethyl phosphorothioate

SMILES


CCOP(=S)(OCC)Oc1cnc(C(C)(C)C)nc1

INCHI


InChI=1S/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-10-8-13-11(14-9-10)12(3,4)5/h8-9H,6-7H2,1-5H3

Physicochemical Properties

Molecular weight:

304.346

Molar refractivity:

80.577

Num. bonds:

19

Num. double bonds:

4

Num. triple bonds:

0

Num. heavy atoms:

19

Num. nitrogen atom:

2

Num. oxygen atoms:

3

Num. sulphur atoms :

1

Num. P atoms:

1

Num. halogen atoms:

0

Num. H-bond acc:

4

Num. H-bond donors:

0

Complexity of system:

19.07

Lipophilicity

ALogP:

1.361

MLogP:

2.01

XLogP:

2.726

Water Solubility

CLogS:

-3.574

Geometric

PPSA-1:

568.126

PNSA-1:

134.822

RPCS:

2.119

RNCS:

3.056

THSA:

636.495

TPSA:

66.453

RHSA:

0.905

RPSA:

0.095

Electrostatic

RPCG:

0.186

RNCG:

0.193

Flexibility

Num. Rot. bonds:

7

Frac. of Rot. bonds:

0.368

Photostability

Num. arom. bonds:

6

Num. arom. atoms:

6

Num. arom. rings:

1

Num. rings:

1

Topological

topoRadius:

5

topoDiameter:

10

TopoPSA:

95.37
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

1.807

QEI:

0.919

Gau:

6.576