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Common name


thioquinox

Formula


C9H4N2S3

CAS


93-75-4

IUPAC name


1,3-dithiolo[4,5-b]quinoxaline-2-thione

SMILES


c1ccc2c(c1)nc1c(n2)sc(=S)s1

INCHI


InChI=1S/C9H4N2S3/c12-9-13-7-8(14-9)11-6-4-2-1-3-5(6)10-7/h1-4H

Physicochemical Properties

Molecular weight:

235.954

Molar refractivity:

57.321

Num. bonds:

16

Num. double bonds:

7

Num. triple bonds:

0

Num. heavy atoms:

14

Num. nitrogen atom:

2

Num. oxygen atoms:

0

Num. sulphur atoms :

3

Num. P atoms:

0

Num. halogen atoms:

0

Num. H-bond acc:

2

Num. H-bond donors:

0

Complexity of system:

74.05

Lipophilicity

ALogP:

2.464

MLogP:

1.9

XLogP:

0.378

Water Solubility

CLogS:

-3.472

Geometric

PPSA-1:

211.494

PNSA-1:

347.54

RPCS:

1.021

RNCS:

10.804

THSA:

502.662

TPSA:

56.372

RHSA:

0.899

RPSA:

0.101

Electrostatic

RPCG:

0.169

RNCG:

0.295

Flexibility

Num. Rot. bonds: 0

0

Frac. of Rot. bonds:

0

AgroPAD

Photostability

Num. arom. bonds:

11

Num. arom. atoms:

10

Num. arom. rings:

3

Num. rings:

3

Topological

topoRadius:

4

topoDiameter:

7

TopoPSA:

83.17
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

1.585

QEF:

0.489

Gau:

6.60612