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Molecule
Diallyl Sulfide
CAS: 592-88-1 · C6H10S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 592-88-1
- Molecular Formula
- C6H10S
- Molecular Mass
- 114.21 g/mol
Identifiers
CAS Registry Number
592-88-1
SMILES
C=CCSCC=C
InChI Key
UBJVUCKUDDKUJF-UHFFFAOYSA-N
InChI
InChI=1S/C6H10S/c1-3-5-7-6-4-2/h3-4H,1-2,5-6H2
Names and Synonyms
- Diallyl Sulfide Synonym
- 1-Propene, 3,3′-thiobis- Synonym
- Allyl sulfide Synonym
- 3,3′-Thiobis[1-propene] Synonym
- Allyl monosulfide Synonym
- Diallyl sulfide Synonym
- Thioallyl ether Synonym
- Diallyl monosulfide Synonym
- Oil garlic Synonym
- Diallyl thioether Synonym
- Di(2-propenyl) sulfide Synonym
- Bis(2-propenyl) sulfide Synonym
- NSC 20947 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 114.21 g/mol | CAS Common Chemistry |
| 114.21299999999998 g/mol | RDKit | |
| 114.213 g/mol | RDKit | |
| 114.206 g/mol | chempirical lib | |
| Boiling Point | 138.6 °C | CAS Common Chemistry |
| Canonical SMILES | S(CC=C)CC=C | CAS Common Chemistry |
| InChI | InChI=1S/C6H10S/c1-3-5-7-6-4-2/h3-4H,1-2,5-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=UBJVUCKUDDKUJF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -85 °C | CAS Common Chemistry |
| Name | Diallyl sulfide | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.0916 | RDKit |
| Molar Refractivity | 37.71900000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 114.05032132 g/mol | RDKit |
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 = 114.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H10S.
