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Common name


methylchloroform

Formula


C2H3Cl3

CAS


71-55-6

IUPAC name


1,1,1-trichloroethane

SMILES


CC(Cl)(Cl)Cl

INCHI


InChI=1S/C2H3Cl3/c1-2(3,4)5/h1H3

Physicochemical Properties

Molecular weight:

133.404

Molar refractivity:

26.217

Num. bonds:

4

Num. double bonds:

0

Num. triple bonds:

0

Num. heavy atoms:

5

Num. nitrogen atom:

0

Num. oxygen atoms:

0

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

3

Num. H-bond acc:

0

Num. H-bond donors:

0

Complexity of system:

4.03

Lipophilicity

ALogP:

2.029

MLogP:

1.35

XLogP:

2.469

Water Solubility

CLogS:

-2.13

Geometric

PPSA-1:

138.865

PNSA-1:

243.49

RPCS:

33.258

RNCS:

24.43

THSA:

338.327

TPSA:

44.028

RHSA:

0.885

RPSA:

0.115

Electrostatic

RPCG:

0.755

RNCG:

0.333

Flexibility

Num. Rot. bonds:

0

Frac. of Rot. bonds:

0

Photostability

Num. arom. bonds:

0

Num. arom. atoms:

0

Num. arom. rings:

0

Num. rings:

0

Topological

topoRadius:

1

topoDiameter:

2

TopoPSA:

0
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

4.745

QEI:

0.53

Gau:

3.378