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Common name


thiochlorfenphim

Formula


C15H10ClNO2S

CAS


IUPAC name


2-[[(4-chlorophenyl)thio]methyl]-1H-isoindole-1,3(2H)-dione

SMILES


c1ccc2c(c1)C(=O)N(CSc1ccc(cc1)Cl)C2=O

INCHI


InChI=1S/C15H10ClNO2S/c16-10-5-7-11(8-6-10)20-9-17-14(18)12-3-1-2-4-13(12)15(17)19/h1-8H,9H2

Physicochemical Properties

Molecular weight:

303.012

Molar refractivity:

80.929

Num. bonds:

22

Num. double bonds:

9

Num. triple bonds:

0

Num. heavy atoms:

20

Num. nitrogen atom:

1

Num. oxygen atoms:

2

Num. sulphur atoms :

1

Num. P atoms:

0

Num. halogen atoms:

1

Num. H-bond acc:

3

Num. H-bond donors:

0

Complexity of system:

104.05

Lipophilicity

ALogP:

2.376

MLogP:

2.56

XLogP:

1.637

Water Solubility

CLogS:

-4.487

Geometric

PPSA-1:

315.334

PNSA-1:

340.564

RPCS:

2.518

RNCS:

7.808

THSA:

551.387

TPSA:

104.511

RHSA:

0.841

RPSA:

0.159

Electrostatic

RPCG:

0.181

RNCG:

0.205

Flexibility

Num. Rot. bonds: 3

3

Frac. of Rot. bonds:

0.136

AgroPAD

Photostability

Num. arom. bonds:

12

Num. arom. atoms:

12

Num. arom. rings:

2

Num. rings:

3

Topological

topoRadius:

6

topoDiameter:

11

TopoPSA:

62.68
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

1.842

QEF:

0.689

Gau:

5.35055