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Common name


thicyofen

Formula


C8H5ClN2OS2

CAS


116170-30-0

IUPAC name


3-chloro-5-(ethylsulfinyl)-2,4-thiophenedicarbonitrile

SMILES


CCS(=O)c1c(C#N)c(c(C#N)s1)Cl

INCHI


InChI=1S/C8H5ClN2OS2/c1-2-14(12)8-5(3-10)7(9)6(4-11)13-8/h2H2,1H3

Physicochemical Properties

Molecular weight:

243.953

Molar refractivity:

60.848

Num. bonds:

14

Num. double bonds:

3

Num. triple bonds:

2

Num. heavy atoms:

14

Num. nitrogen atom:

2

Num. oxygen atoms:

1

Num. sulphur atoms :

2

Num. P atoms:

0

Num. halogen atoms:

1

Num. H-bond acc:

3

Num. H-bond donors:

0

Complexity of system:

14.06

Lipophilicity

ALogP:

1.163

MLogP:

1.68

XLogP:

-0.279

Water Solubility

CLogS:

-3.271

Geometric

PPSA-1:

273.777

PNSA-1:

321.854

RPCS:

2.648

RNCS:

15.015

THSA:

422.959

TPSA:

172.672

RHSA:

0.71

RPSA:

0.29

Electrostatic

RPCG:

0.16

RNCG:

0.254

Flexibility

Num. Rot. bonds: 2

2

Frac. of Rot. bonds:

0.143

AgroPAD

Photostability

Num. arom. bonds:

5

Num. arom. atoms:

5

Num. arom. rings:

1

Num. rings:

1

Topological

topoRadius:

4

topoDiameter:

7

TopoPSA:

112.1
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

1.742

QEF:

0.841

Gau:

6.12696