Responsive image

Common name


dinosulfon

Formula


C16H22N2O6S

CAS


5386-77-6

IUPAC name


S-methyl O-[2-(1-methylheptyl)-4,6-dinitrophenyl] carbonothioate

SMILES


CCCCCCC(C)c1cc(cc(c1OC(=O)SC)N(=O)=O)N(=O)=O

INCHI


InChI=1S/C16H22N2O6S/c1-4-5-6-7-8-11(2)13-9-12(17(20)21)10-14(18(22)23)15(13)24-16(19)25-3/h9-11H,4-8H2,1-3H3

Physicochemical Properties

Molecular weight:

370.12

Molar refractivity:

85.814

Num. bonds:

25

Num. double bonds:

6

Num. triple bonds:

0

Num. heavy atoms:

25

Num. nitrogen atom:

2

Num. oxygen atoms:

6

Num. sulphur atoms :

1

Num. P atoms:

0

Num. halogen atoms:

0

Num. H-bond acc:

1

Num. H-bond donors:

0

Complexity of system:

25.09

Lipophilicity

ALogP:

1.596

MLogP:

2.23

XLogP:

5.87

Water Solubility

CLogS:

-4.793

Geometric

PPSA-1:

509.97

PNSA-1:

352.56

RPCS:

0

RNCS:

1.335

THSA:

838.523

TPSA:

38.746

RHSA:

0.972

RPSA:

0.028

Electrostatic

RPCG:

0.213

RNCG:

0.174

Flexibility

Num. Rot. bonds: 11

11

Frac. of Rot. bonds:

0.44

AgroPAD

Photostability

Num. arom. bonds:

6

Num. arom. atoms:

6

Num. arom. rings:

1

Num. rings:

1

Topological

topoRadius:

6

topoDiameter:

12

TopoPSA:

137.88
Responsive image

Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

1.832

QEF:

0.596

Gau:

5.81255