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Common name


phorate

Formula


C7H17O2PS3

CAS


298-02-2

IUPAC name


O,O-diethyl S-[(ethylthio)methyl] phosphorodithioate

SMILES


CCOP(=S)(OCC)SCSCC

INCHI


InChI=1S/C7H17O2PS3/c1-4-8-10(11,9-5-2)13-7-12-6-3/h4-7H2,1-3H3

Physicochemical Properties

Molecular weight:

260.377

Molar refractivity:

67.442

Num. bonds:

12

Num. double bonds:

1

Num. triple bonds:

0

Num. heavy atoms:

13

Num. nitrogen atom:

0

Num. oxygen atoms:

2

Num. sulphur atoms :

3

Num. P atoms:

1

Num. halogen atoms:

0

Num. H-bond acc:

2

Num. H-bond donors:

0

Complexity of system:

12.06

Lipophilicity

ALogP:

3.013

MLogP:

1.57

XLogP:

3.809

Water Solubility

CLogS:

-2.588

Geometric

PPSA-1:

393.866

PNSA-1:

127.611

RPCS:

0

RNCS:

0

THSA:

513.645

TPSA:

7.832

RHSA:

0.985

RPSA:

0.015

Electrostatic

RPCG:

0.218

RNCG:

0.321

Flexibility

Num. Rot. bonds:

8

Frac. of Rot. bonds:

0.667

Photostability

Num. arom. bonds:

0

Num. arom. atoms:

0

Num. arom. rings:

0

Num. rings:

0

Topological

topoRadius:

4

topoDiameter:

8

TopoPSA:

110.96
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

2.218

QEI:

0.85

Gau:

6.03