Back to Search
Allicin
CAS: 539-86-6 | C6H10OS2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
539-86-6
Molecular Formula:
C6H10OS2
Molecular Mass:
162.28 g/mol
Names and Synonyms:
Allicin
2-Propene-1-sulfinothioic acid, S-2-propen-1-yl ester
2-Propene-1-sulfinic acid, thio-, S-allyl ester
Allicin
2-Propene-1-sulfinothioic acid, S-2-propenyl ester
Diallyl thiosulfinate
Thio-2-propene-1-sulfinic acid S-allyl ester
Alliosan
Allisure Liquid
Allimed
Dianyctrsnlgide
3-[(Prop-2-ene-1-sulfinyl)sulfanyl]prop-1-ene
3-Prop-2-enylsulfinylsulfanylprop-1-ene
Identifiers:
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
Key Properties
Melting Point
37 °C (decomp)
CAS Common Chemistry
Density
1.11 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 162.28 g/mol | CAS Common Chemistry |
| 162.27899999999997 g/mol | RDKit | |
| 162.01730694 g/mol | RDKit | |
| Density | 1.11 g/cm³ | CAS Common Chemistry |
| 1.112 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Allicin | CAS Common Chemistry |
| Canonical SMILES | O=S(SCC=C)CC=C | CAS Common Chemistry |
| InChI | InChI=1S/C6H10OS2/c1-3-5-8-9(7)6-4-2/h3-4H,1-2,5-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=JDLKFOPOAOFWQN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 37 °C (decomp) | CAS Common Chemistry |
| Name | Allicin | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 1.7553 | RDKit |
| Molar Refractivity | 45.86140000000002 | RDKit |
