Responsive image

Common name


allicin

Formula


C6H10OS2

CAS


539-86-6

IUPAC name


S-2-propen-1-yl 2-propene-1-sulfinothioate

SMILES


C=CCSS(=O)CC=C

INCHI


InChI=1S/C6H10OS2/c1-3-5-8-9(7)6-4-2/h3-4H,1-2,5-6H2

Physicochemical Properties

Molecular weight:

162.273

Molar refractivity:

46.678

Num. bonds:

8

Num. double bonds:

3

Num. triple bonds:

0

Num. heavy atoms:

9

Num. nitrogen atom:

0

Num. oxygen atoms:

1

Num. sulphur atoms :

2

Num. P atoms:

0

Num. halogen atoms:

0

Num. H-bond acc:

1

Num. H-bond donors:

0

Complexity of system:

8.03

Lipophilicity

ALogP:

1.508

MLogP:

1.79

XLogP:

0.237

Water Solubility

CLogS:

-1.7

Geometric

PPSA-1:

201.888

PNSA-1:

190.39

RPCS:

0.561

RNCS:

13.792

THSA:

355.028

TPSA:

37.25

RHSA:

0.905

RPSA:

0.095

Electrostatic

RPCG:

0.127

RNCG:

0.37

Flexibility

Num. Rot. bonds:

5

Frac. of Rot. bonds:

0.625

Photostability

Num. arom. bonds:

0

Num. arom. atoms:

0

Num. arom. rings:

0

Num. rings:

0

Topological

topoRadius:

4

topoDiameter:

7

TopoPSA:

61.58
Responsive image

Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

2.562

QEI:

0.751

Gau:

5.388