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Common name


bithionol

Formula


C12H6Cl4O2S

CAS


97-18-7

IUPAC name


2,2'-thiobis[4,6-dichlorophenol]

SMILES


c1c(cc(c(c1Cl)O)Sc1cc(cc(c1O)Cl)Cl)Cl

INCHI


InChI=1S/C12H6Cl4O2S/c13-5-1-7(15)11(17)9(3-5)19-10-4-6(14)2-8(16)12(10)18/h1-4,17-18H

Physicochemical Properties

Molecular weight:

353.884

Molar refractivity:

90.436

Num. bonds:

20

Num. double bonds:

6

Num. triple bonds:

0

Num. heavy atoms:

19

Num. nitrogen atom:

0

Num. oxygen atoms:

2

Num. sulphur atoms :

1

Num. P atoms:

0

Num. halogen atoms:

4

Num. H-bond acc:

0

Num. H-bond donors:

2

Complexity of system:

58.07

Lipophilicity

ALogP:

2.852

MLogP:

2.01

XLogP:

3.861

Water Solubility

CLogS:

-5.69

Geometric

PPSA-1:

171.329

PNSA-1:

409.892

RPCS:

2.559

RNCS:

9.42

THSA:

493.784

TPSA:

62.511

RHSA:

0.85

RPSA:

0.15

Electrostatic

RPCG:

0.158

RNCG:

0.26

Flexibility

Num. Rot. bonds: 2

2

Frac. of Rot. bonds:

0.1

AgroPAD

Photostability

Num. arom. bonds:

12

Num. arom. atoms:

12

Num. arom. rings:

2

Num. rings:

2

Topological

topoRadius:

4

topoDiameter:

8

TopoPSA:

65.76
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

1.637

QEF:

0.341

Gau:

4.87663