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Common name


thiosultap

Formula


C5H13NO6S4

CAS


98968-92-4

IUPAC name


thiosulfuric acid (H2S2O3) SS,SS'-[2-(dimethylamino)-1,3-propanediyl] ester

SMILES


CN(C)C(CSS(=O)(=O)O)CSS(=O)(=O)O

INCHI


InChI=1S/C5H13NO6S4/c1-6(2)5(3-13-15(7,8)9)4-14-16(10,11)12/h5H,3-4H2,1-2H3,(H,7,8,9)(H,10,11,12)

Physicochemical Properties

Molecular weight:

311.42

Molar refractivity:

61.642

Num. bonds:

15

Num. double bonds:

4

Num. triple bonds:

0

Num. heavy atoms:

16

Num. nitrogen atom:

1

Num. oxygen atoms:

6

Num. sulphur atoms :

4

Num. P atoms:

0

Num. halogen atoms:

0

Num. H-bond acc:

6

Num. H-bond donors:

3

Complexity of system:

15.11

Lipophilicity

ALogP:

-1.168

MLogP:

0.8

XLogP:

-1.773

Water Solubility

CLogS:

0.245

Geometric

PPSA-1:

PNSA-1:

RPCS:

RNCS:

THSA:

TPSA:

RHSA:

RPSA:

Electrostatic

RPCG:

RNCG:

Flexibility

Num. Rot. bonds:

7

Frac. of Rot. bonds:

0.467

Photostability

Num. arom. bonds:

0

Num. arom. atoms:

0

Num. arom. rings:

0

Num. rings:

0

Topological

topoRadius:

4

topoDiameter:

8

TopoPSA:

180.54
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

1.353

QEI:

0.246

Gau:

3.337