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Common name


bensultap

Formula


C17H21NO4S4

CAS


17606-31-4

IUPAC name


S,S'-[2-(dimethylamino)-1,3-propanediyl] di(benzenesulfonothioate)

SMILES


CN(C)C(CSS(=O)(=O)c1ccccc1)CSS(=O)(=O)c1ccccc1

INCHI


InChI=1S/C17H21NO4S4/c1-18(2)15(13-23-25(19,20)16-9-5-3-6-10-16)14-24-26(21,22)17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3

Physicochemical Properties

Molecular weight:

431.613

Molar refractivity:

117.653

Num. bonds:

27

Num. double bonds:

10

Num. triple bonds:

0

Num. heavy atoms:

26

Num. nitrogen atom:

1

Num. oxygen atoms:

4

Num. sulphur atoms :

4

Num. P atoms:

0

Num. halogen atoms:

0

Num. H-bond acc:

4

Num. H-bond donors:

1

Complexity of system:

79.09

Lipophilicity

ALogP:

0.978

MLogP:

2.34

XLogP:

0.907

Water Solubility

CLogS:

-4.334

Geometric

PPSA-1:

373.268

PNSA-1:

324.704

RPCS:

2.423

RNCS:

0.17

THSA:

546.104

TPSA:

151.867

RHSA:

0.782

RPSA:

0.218

Electrostatic

RPCG:

0.125

RNCG:

0.193

Flexibility

Num. Rot. bonds:

9

Frac. of Rot. bonds:

0.333

Photostability

Num. arom. bonds:

12

Num. arom. atoms:

12

Num. arom. rings:

2

Num. rings:

2

Topological

topoRadius:

7

topoDiameter:

14

TopoPSA:

140.08
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

0.844

QEI:

0.498

Gau:

4.407