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Common name


bethoxazin

Formula


C11H9NO2S2

CAS


163269-30-5

IUPAC name


3-benzo[b]thien-2-yl-5,6-dihydro-1,4,2-oxathiazine 4-oxide

SMILES


c1ccc2c(c1)cc(C1=NOCCS1=O)s2

INCHI


InChI=1S/C11H9NO2S2/c13-16-6-5-14-12-11(16)10-7-8-3-1-2-4-9(8)15-10/h1-4,7H,5-6H2

Physicochemical Properties

Molecular weight:

251.007

Molar refractivity:

72.911

Num. bonds:

18

Num. double bonds:

6

Num. triple bonds:

0

Num. heavy atoms:

16

Num. nitrogen atom:

1

Num. oxygen atoms:

2

Num. sulphur atoms :

2

Num. P atoms:

0

Num. halogen atoms:

0

Num. H-bond acc:

1

Num. H-bond donors:

0

Complexity of system:

84.05

Lipophilicity

ALogP:

0.755

MLogP:

2.12

XLogP:

0.227

Water Solubility

CLogS:

-3.212

Geometric

PPSA-1:

308.539

PNSA-1:

284.058

RPCS:

0.646

RNCS:

9.175

THSA:

532.137

TPSA:

60.461

RHSA:

0.898

RPSA:

0.102

Electrostatic

RPCG:

0.171

RNCG:

0.256

Flexibility

Num. Rot. bonds: 1

1

Frac. of Rot. bonds:

0.056

AgroPAD

Photostability

Num. arom. bonds:

10

Num. arom. atoms:

9

Num. arom. rings:

2

Num. rings:

3

Topological

topoRadius:

4

topoDiameter:

8

TopoPSA:

86.11
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

2.118

QEF:

0.754

Gau:

5.71206