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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
Names and Synonyms:
Diallyl Trisulfide
Trisulfide, di-2-propen-1-yl
Allyl trisulfide
Trisulfide, di-2-propenyl
Di-2-propen-1-yl trisulfide
Diallyl trisulfide
Allitridin
Allitridum
Di(2-propenyl) trisulfide
NSC 651936
Allitride
DATS
Identifiers:
SMILES:
C=CCSSSCC=C
InChI:
InChI=1S/C6H10S3/c1-3-5-7-9-8-6-4-2/h3-4H,1-2,5-6H2
Key Properties
Boiling Point
60-95 °C @ Press: 12 Torr
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 | 178.35 g/mol | CAS Common Chemistry |
| 178.34699999999998 g/mol | RDKit | |
| 177.99446332 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Diallyl_trisulfide | CAS Common Chemistry |
| Boiling Point | 60-95 °C @ Press: 12 Torr | 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 |
| Molar Refractivity | 52.90100000000002 | RDKit |
