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Common name


dithianon

Formula


C14H4N2O2S2

CAS


3347-22-6

IUPAC name


5,10-dihydro-5,10-dioxonaphtho[2,3-b]-1,4-dithiin-2,3-dicarbonitrile

SMILES


c1ccc2c(c1)c(=O)c1=c(c2=O)sc(C#N)c(C#N)s1

INCHI


InChI=1S/C14H4N2O2S2/c15-5-9-10(6-16)20-14-12(18)8-4-2-1-3-7(8)11(17)13(14)19-9/h1-4H

Physicochemical Properties

Molecular weight:

304.034

Molar refractivity:

76.266

Num. bonds:

22

Num. double bonds:

3

Num. triple bonds:

2

Num. heavy atoms:

20

Num. nitrogen atom:

2

Num. oxygen atoms:

2

Num. sulphur atoms :

2

Num. P atoms:

0

Num. halogen atoms:

0

Num. H-bond acc:

4

Num. H-bond donors:

0

Complexity of system:

104.06

Lipophilicity

ALogP:

-0.371

MLogP:

2.34

XLogP:

0.322

Water Solubility

CLogS:

-2.414

Geometric

PPSA-1:

286.627

PNSA-1:

323.249

RPCS:

1.184

RNCS:

7.572

THSA:

425.029

TPSA:

184.846

RHSA:

0.697

RPSA:

0.303

Electrostatic

RPCG:

0.116

RNCG:

0.196

Flexibility

Num. Rot. bonds: 0

0

Frac. of Rot. bonds:

0

AgroPAD

Photostability

Num. arom. bonds:

0

Num. arom. atoms:

0

Num. arom. rings:

0

Num. rings:

3

Topological

topoRadius:

5

topoDiameter:

9

TopoPSA:

132.32
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

2.108

QEF:

0.752

Gau:

5.4822