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Common name


tolclofos-methyl

Formula


C9H11Cl2O3PS

CAS


57018-04-9

IUPAC name


O-(2,6-dichloro-4-methylphenyl) O,O-dimethyl phosphorothioate

SMILES


Cc1cc(c(c(c1)Cl)OP(=S)(OC)OC)Cl

INCHI


InChI=1S/C9H11Cl2O3PS/c1-6-4-7(10)9(8(11)5-6)14-15(16,12-2)13-3/h4-5H,1-3H3

Physicochemical Properties

Molecular weight:

299.954

Molar refractivity:

74.391

Num. bonds:

16

Num. double bonds:

4

Num. triple bonds:

0

Num. heavy atoms:

16

Num. nitrogen atom:

0

Num. oxygen atoms:

3

Num. sulphur atoms :

1

Num. P atoms:

1

Num. halogen atoms:

2

Num. H-bond acc:

2

Num. H-bond donors:

0

Complexity of system:

16.07

Lipophilicity

ALogP:

3.145

MLogP:

1.68

XLogP:

3.843

Water Solubility

CLogS:

-3.92

Geometric

PPSA-1:

344.463

PNSA-1:

221.575

RPCS:

0.203

RNCS:

1.062

THSA:

533.488

TPSA:

60.817

RHSA:

0.942

RPSA:

0.058

Electrostatic

RPCG:

0.23

RNCG:

0.241

Flexibility

Num. Rot. bonds: 4

4

Frac. of Rot. bonds:

0.25

AgroPAD

Photostability

Num. arom. bonds:

6

Num. arom. atoms:

6

Num. arom. rings:

1

Num. rings:

1

Topological

topoRadius:

4

topoDiameter:

8

TopoPSA:

69.59
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

1.793

QEF:

0.755

Gau:

3.32896