Responsive image

Common name


triarathene

Formula


C22H15ClS

CAS


65691-00-1

IUPAC name


5-(4-chlorophenyl)-2,3-diphenylthiophene

SMILES


c1ccc(cc1)c1cc(c2ccc(cc2)Cl)sc1c1ccccc1

INCHI


InChI=1S/C22H15ClS/c23-19-13-11-17(12-14-19)21-15-20(16-7-3-1-4-8-16)22(24-21)18-9-5-2-6-10-18/h1-15H

Physicochemical Properties

Molecular weight:

346.873

Molar refractivity:

119.789

Num. bonds:

27

Num. double bonds:

11

Num. triple bonds:

0

Num. heavy atoms:

24

Num. nitrogen atom:

0

Num. oxygen atoms:

0

Num. sulphur atoms :

1

Num. P atoms:

0

Num. halogen atoms:

1

Num. H-bond acc:

0

Num. H-bond donors:

0

Complexity of system:

177.02

Lipophilicity

ALogP:

4.429

MLogP:

3.66

XLogP:

4.848

Water Solubility

CLogS:

-7.525

Geometric

PPSA-1:

360.85

PNSA-1:

352.403

RPCS:

2.294

RNCS:

8.866

THSA:

713.253

TPSA:

0

RHSA:

1

RPSA:

0

Electrostatic

RPCG:

0.068

RNCG:

0.123

Flexibility

Num. Rot. bonds:

3

Frac. of Rot. bonds:

0.111

Photostability

Num. arom. bonds:

26

Num. arom. atoms:

23

Num. arom. rings:

4

Num. rings:

4

Topological

topoRadius:

6

topoDiameter:

11

TopoPSA:

28.24
Responsive image

Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

1.304

QEI:

0.342

Gau:

3.632