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Common name


tributyltin oxide

Formula


C24H54OSn2

CAS


56-35-9

IUPAC name


hexabutyldistannoxane

SMILES


[CH2]CCC.[CH2]CCC.[CH2]CCC.[CH2]CCC.[CH2]CCC.[CH2]CCC.[O].[Sn].[Sn]

INCHI


InChI=1S/6C4H9.O.2Sn/c6*1-3-4-2;;;/h6*1,3-4H2,2H3;;;

Physicochemical Properties

Molecular weight:

598.222

Molar refractivity:

98.738

Num. bonds:

26

Num. double bonds:

0

Num. triple bonds:

0

Num. heavy atoms:

27

Num. nitrogen atom:

0

Num. oxygen atoms:

1

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

0

Num. H-bond acc:

1

Num. H-bond donors:

0

Complexity of system:

26.03

Lipophilicity

ALogP:

-3.188

MLogP:

3.77

XLogP:

10.962

Water Solubility

CLogS:

-1.293

Geometric

PPSA-1:

623.421

PNSA-1:

230.589

RPCS:

0.526

RNCS:

THSA:

832.411

TPSA:

21.599

RHSA:

0.975

RPSA:

0.025

Electrostatic

RPCG:

0.028

RNCG:

Flexibility

Num. Rot. bonds: 20

20

Frac. of Rot. bonds:

0.769

AgroPAD

Photostability

Num. arom. bonds:

0

Num. arom. atoms:

0

Num. arom. rings:

0

Num. rings:

0

Topological

topoRadius:

5

topoDiameter:

10

TopoPSA:

9.23
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

1.375

QEF:

0

Gau:

4.93496