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Common name


benthiazole

Formula


C9H6N2S3

CAS


21564-17-0

IUPAC name


(2-benzothiazolylthio)methyl thiocyanate

SMILES


c1ccc2c(c1)nc(SCSC#N)s2

INCHI


InChI=1S/C9H6N2S3/c10-5-12-6-13-9-11-7-3-1-2-4-8(7)14-9/h1-4H,6H2

Physicochemical Properties

Molecular weight:

237.969

Molar refractivity:

70.081

Num. bonds:

15

Num. double bonds:

4

Num. triple bonds:

1

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:

43.05

Lipophilicity

ALogP:

2.975

MLogP:

1.9

XLogP:

1.229

Water Solubility

CLogS:

-3.083

Geometric

PPSA-1:

259.15

PNSA-1:

328.589

RPCS:

4.043

RNCS:

17.768

THSA:

488.691

TPSA:

99.049

RHSA:

0.831

RPSA:

0.169

Electrostatic

RPCG:

0.219

RNCG:

0.291

Flexibility

Num. Rot. bonds: 3

3

Frac. of Rot. bonds:

0.2

AgroPAD

Photostability

Num. arom. bonds:

10

Num. arom. atoms:

9

Num. arom. rings:

2

Num. rings:

2

Topological

topoRadius:

5

topoDiameter:

9

TopoPSA:

115.52
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

1.918

QEF:

0.641

Gau:

5.99359