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Common name


ethylmercury 2,3-dihydroxypropyl mercaptide

Formula


C5H12HgO2S

CAS


2597-92-4

IUPAC name


(RS)-3-(ethylmercurythio)propane-1,2-diol

SMILES


C(C(C[S-])O)O.[CH2]C.[Hg+]

INCHI


InChI=1S/C3H8O2S.C2H5.Hg/c4-1-3(5)2-6;1-2;/h3-6H,1-2H2;1H2,2H3;/q;;+1/p-1

Physicochemical Properties

Molecular weight:

108.025

Molar refractivity:

26.643

Num. bonds:

5

Num. double bonds:

0

Num. triple bonds:

0

Num. heavy atoms:

6

Num. nitrogen atom:

0

Num. oxygen atoms:

2

Num. sulphur atoms :

1

Num. P atoms:

0

Num. halogen atoms:

0

Num. H-bond acc:

2

Num. H-bond donors:

2

Complexity of system:

5.03

Lipophilicity

ALogP:

-0.437

MLogP:

1.46

XLogP:

-0.499

Water Solubility

CLogS:

0.372

Geometric

PPSA-1:

181.093

PNSA-1:

131.383

RPCS:

3.688

RNCS:

15.439

THSA:

214.986

TPSA:

97.49

RHSA:

0.688

RPSA:

0.312

Electrostatic

RPCG:

0.219

RNCG:

0.41

Flexibility

Num. Rot. bonds: 2

2

Frac. of Rot. bonds:

0.4

AgroPAD

Photostability

Num. arom. bonds:

0

Num. arom. atoms:

0

Num. arom. rings:

0

Num. rings:

0

Topological

topoRadius:

2

topoDiameter:

4

TopoPSA:

79.26
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

2.062

QEF:

0.445

Gau:

5.93414