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Common name


isoprothiolane

Formula


C12H18O4S2

CAS


50512-35-1

IUPAC name


bis(1-methylethyl) 2-(1,3-dithiolan-2-ylidene)propanedioate

SMILES


CC(C)OC(=O)C(=C1SCCS1)C(=O)OC(C)C

INCHI


InChI=1S/C12H18O4S2/c1-7(2)15-10(13)9(11(14)16-8(3)4)12-17-5-6-18-12/h7-8H,5-6H2,1-4H3

Physicochemical Properties

Molecular weight:

290.399

Molar refractivity:

75.125

Num. bonds:

18

Num. double bonds:

3

Num. triple bonds:

0

Num. heavy atoms:

18

Num. nitrogen atom:

0

Num. oxygen atoms:

4

Num. sulphur atoms :

2

Num. P atoms:

0

Num. halogen atoms:

0

Num. H-bond acc:

4

Num. H-bond donors:

0

Complexity of system:

18.06

Lipophilicity

ALogP:

1.408

MLogP:

2.12

XLogP:

3.589

Water Solubility

CLogS:

-1.98

Geometric

PPSA-1:

481.127

PNSA-1:

196.043

RPCS:

2.116

RNCS:

1.8

THSA:

603.82

TPSA:

73.35

RHSA:

0.892

RPSA:

0.108

Electrostatic

RPCG:

0.197

RNCG:

0.203

Flexibility

Num. Rot. bonds:

6

Frac. of Rot. bonds:

0.333

Photostability

Num. arom. bonds:

0

Num. arom. atoms:

0

Num. arom. rings:

0

Num. rings:

1

Topological

topoRadius:

4

topoDiameter:

8

TopoPSA:

103.2
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

1.875

QEI:

0.954

Gau:

6.363