Responsive image

Common name


xiaochongliulin

Formula


C10H12Cl2NO5PS

CAS


171605-91-7

IUPAC name


O-(2,4-dichloro-6-nitrophenyl) O,O-diethyl phosphorothioate

SMILES


ClC1=CC([N+]([O-])=O)=C(C=C1)OP(OCC)(OCC)=S

INCHI


InChI=1S/C10H12Cl2NO5PS/c1-3-16-19(20,17-4-2)18-10-8(12)5-7(11)6-9(10)13(14)15/h5-6H,3-4H2,1-2H3

Physicochemical Properties

Molecular weight:

360.151

Molar refractivity:

53.098

Num. bonds:

20

Num. double bonds:

5

Num. triple bonds:

0

Num. heavy atoms:

20

Num. nitrogen atom:

1

Num. oxygen atoms:

5

Num. sulphur atoms :

1

Num. P atoms:

1

Num. halogen atoms:

2

Num. H-bond acc:

2

Num. H-bond donors:

0

Complexity of system:

20.1

Lipophilicity

ALogP:

2.948

MLogP:

1.46

XLogP:

4.514

Water Solubility

CLogS:

-4.166

Geometric

PPSA-1:

289.771

PNSA-1:

309.833

RPCS:

0.176

RNCS:

4.304

THSA:

557.912

TPSA:

67.852

RHSA:

0.93

RPSA:

0.07

Electrostatic

RPCG:

0.2

RNCG:

0.207

Flexibility

Num. Rot. bonds:

7

Frac. of Rot. bonds:

0.35

Photostability

Num. arom. bonds:

6

Num. arom. atoms:

6

Num. arom. rings:

1

Num. rings:

1

Topological

topoRadius:

5

topoDiameter:

9

TopoPSA:

115.41
Responsive image

Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

1.92

QEI:

0.882

Gau:

5.598