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Common name


dipymetitrone

Formula


C10H6N2O4S2

CAS


16114-35-5

IUPAC name


2,6-dimethyl-1H,5H-[1,4]dithiino[2,3-c:5,6-c']dipyrrole-1,3,5,7(2H,6H)-tetrone

SMILES


Cn1c(=O)c2c(c1=O)sc1c(c(=O)n(C)c1=O)s2

INCHI


InChI=1S/C10H6N2O4S2/c1-11-7(13)3-4(8(11)14)18-6-5(17-3)9(15)12(2)10(6)16/h1-2H3

Physicochemical Properties

Molecular weight:

286.008

Molar refractivity:

61.259

Num. bonds:

20

Num. double bonds:

5

Num. triple bonds:

0

Num. heavy atoms:

18

Num. nitrogen atom:

2

Num. oxygen atoms:

4

Num. sulphur atoms :

2

Num. P atoms:

0

Num. halogen atoms:

0

Num. H-bond acc:

4

Num. H-bond donors:

0

Complexity of system:

94.08

Lipophilicity

ALogP:

-0.995

MLogP:

1.68

XLogP:

-2.259

Water Solubility

CLogS:

-2.285

Geometric

PPSA-1:

446.78

PNSA-1:

291.78

RPCS:

6.144

RNCS:

4.763

THSA:

443.087

TPSA:

295.473

RHSA:

0.6

RPSA:

0.4

Electrostatic

RPCG:

0.133

RNCG:

0.155

Flexibility

Num. Rot. bonds: 0

0

Frac. of Rot. bonds:

0

AgroPAD

Photostability

Num. arom. bonds:

2

Num. arom. atoms:

3

Num. arom. rings:

0

Num. rings:

3

Topological

topoRadius:

4

topoDiameter:

8

TopoPSA:

123.81
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

2.108

QEF:

0.609

Gau:

3.35251