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Common name


amidithion

Formula


C7H16NO4PS2

CAS


919-76-6

IUPAC name


S-[2-[(2-methoxyethyl)amino]-2-oxoethyl] O,O-dimethyl phosphorodithioate

SMILES


COCCN=C(CSP(=S)(OC)OC)O

INCHI


InChI=1S/C7H16NO4PS2/c1-10-5-4-8-7(9)6-15-13(14,11-2)12-3/h4-6H2,1-3H3,(H,8,9)

Physicochemical Properties

Molecular weight:

273.31

Molar refractivity:

66.428

Num. bonds:

14

Num. double bonds:

2

Num. triple bonds:

0

Num. heavy atoms:

15

Num. nitrogen atom:

1

Num. oxygen atoms:

4

Num. sulphur atoms :

2

Num. P atoms:

1

Num. halogen atoms:

0

Num. H-bond acc:

5

Num. H-bond donors:

1

Complexity of system:

14.08

Lipophilicity

ALogP:

1.027

MLogP:

1.35

XLogP:

1.127

Water Solubility

CLogS:

-1.328

Geometric

PPSA-1:

499.957

PNSA-1:

142.112

RPCS:

1.765

RNCS:

7.964

THSA:

501.43

TPSA:

140.639

RHSA:

0.781

RPSA:

0.219

Electrostatic

RPCG:

0.128

RNCG:

0.224

Flexibility

Num. Rot. bonds:

8

Frac. of Rot. bonds:

0.571

Photostability

Num. arom. bonds:

0

Num. arom. atoms:

0

Num. arom. rings:

0

Num. rings:

0

Topological

topoRadius:

5

topoDiameter:

10

TopoPSA:

127.48
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

1.487

QEI:

0.699

Gau:

4.946