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Molecule
Diallyl Trisulfide
CAS: 2050-87-5 · C6H10S3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2050-87-5
- Molecular Formula
- C6H10S3
- Molecular Mass
- 178.35 g/mol
Identifiers
CAS Registry Number
2050-87-5
SMILES
C=CCSSSCC=C
InChI Key
UBAXRAHSPKWNCX-UHFFFAOYSA-N
InChI
InChI=1S/C6H10S3/c1-3-5-7-9-8-6-4-2/h3-4H,1-2,5-6H2
Names and Synonyms
- Diallyl Trisulfide Synonym
- Trisulfide, di-2-propen-1-yl Synonym
- Allyl trisulfide Synonym
- Trisulfide, di-2-propenyl Synonym
- Di-2-propen-1-yl trisulfide Synonym
- Diallyl trisulfide Synonym
- Allitridin Synonym
- Allitridum Synonym
- Di(2-propenyl) trisulfide Synonym
- NSC 651936 Synonym
- Allitride Synonym
- DATS Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 178.35 g/mol | CAS Common Chemistry |
| 178.34699999999998 g/mol | RDKit | |
| 178.347 g/mol | RDKit | |
| 178.326 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Diallyl_trisulfide | CAS Common Chemistry |
| Canonical SMILES | S(SCC=C)SCC=C | CAS Common Chemistry |
| InChI | InChI=1S/C6H10S3/c1-3-5-7-9-8-6-4-2/h3-4H,1-2,5-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=UBAXRAHSPKWNCX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Diallyl trisulfide | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.3880000000000017 | RDKit |
| 3.388 | RDKit | |
| 3.67 | chempirical lib | |
| Molar Refractivity | 52.90100000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 177.99446332 g/mol | RDKit |
| Boiling Point | 60-95 °C @ 12 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 178.35 g/mol. Edit any field — others recompute live.
