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Molecule
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
Identifiers
CAS Registry Number
539-86-6
SMILES
C=CCSS(=O)CC=C
InChI Key
JDLKFOPOAOFWQN-UHFFFAOYSA-N
InChI
InChI=1S/C6H10OS2/c1-3-5-8-9(7)6-4-2/h3-4H,1-2,5-6H2
Names and Synonyms
- Allicin Synonym
- 2-Propene-1-sulfinothioic acid, S-2-propen-1-yl ester Synonym
- 2-Propene-1-sulfinic acid, thio-, S-allyl ester Synonym
- Allicin Synonym
- 2-Propene-1-sulfinothioic acid, S-2-propenyl ester Synonym
- Diallyl thiosulfinate Synonym
- Thio-2-propene-1-sulfinic acid S-allyl ester Synonym
- Alliosan Synonym
- Allisure Liquid Synonym
- Allimed Synonym
- Dianyctrsnlgide Synonym
- 3-[(Prop-2-ene-1-sulfinyl)sulfanyl]prop-1-ene Synonym
- 3-Prop-2-enylsulfinylsulfanylprop-1-ene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 162.28 g/mol | CAS Common Chemistry |
| 162.27899999999997 g/mol | RDKit | |
| 162.279 g/mol | RDKit | |
| 162.265 g/mol | chempirical lib | |
| Density | 1.11 g/cm³ | CAS Common Chemistry |
| 1.112 g/cm3 @ 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 162.01730694 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 162.28 g/mol; density = 1.110 g/mL. Edit any field — others recompute live.
