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Common name


polythialan

Formula


C5H11NS5

CAS


114067-78-6

IUPAC name


N,N-dimethyl-1,2,3,4,5-pentathiocan-7-amine

SMILES


CN(C)C1CSSSSSC1

INCHI


InChI=1S/C5H11NS5/c1-6(2)5-3-7-9-11-10-8-4-5/h5H,3-4H2,1-2H3

Physicochemical Properties

Molecular weight:

245.473

Molar refractivity:

63.183

Num. bonds:

11

Num. double bonds:

0

Num. triple bonds:

0

Num. heavy atoms:

11

Num. nitrogen atom:

1

Num. oxygen atoms:

0

Num. sulphur atoms :

5

Num. P atoms:

0

Num. halogen atoms:

0

Num. H-bond acc:

0

Num. H-bond donors:

1

Complexity of system:

11.06

Lipophilicity

ALogP:

1.687

MLogP:

1.35

XLogP:

1.722

Water Solubility

CLogS:

-1.15

Geometric

PPSA-1:

232.472

PNSA-1:

256.451

RPCS:

3.164

RNCS:

0.74

THSA:

487.686

TPSA:

1.237

RHSA:

0.997

RPSA:

0.003

Electrostatic

RPCG:

0.178

RNCG:

0.598

Flexibility

Num. Rot. bonds:

1

Frac. of Rot. bonds:

0.091

Photostability

Num. arom. bonds:

0

Num. arom. atoms:

0

Num. arom. rings:

0

Num. rings:

1

Topological

topoRadius:

4

topoDiameter:

6

TopoPSA:

130.94
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

2.585

QEI:

0.574

Gau:

3.844