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Diallyl Sulfide
CAS: 592-88-1 | C6H10S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
592-88-1
Molecular Formula:
C6H10S
Molecular Weight:
114.21299999999998 g/mol
Names and Synonyms:
Diallyl Sulfide
1-Propene, 3,3′-thiobis-
Allyl sulfide
3,3′-Thiobis[1-propene]
Allyl monosulfide
Diallyl sulfide
Thioallyl ether
Diallyl monosulfide
Oil garlic
Diallyl thioether
Di(2-propenyl) sulfide
Bis(2-propenyl) sulfide
NSC 20947
Identifiers:
SMILES:
C=CCSCC=C
InChI:
InChI=1S/C6H10S/c1-3-5-7-6-4-2/h3-4H,1-2,5-6H2
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| cas-boiling-point | 138.6 °C None | Legacy Database |
| cas-canonical-smile | S(CC=C)CC=C None | Legacy Database |
| LogP | 2.0916 | RDKit |
| molecular_mass | 114.21 g/mol | Legacy Database |
| cas-inchi | InChI=1S/C6H10S/c1-3-5-7-6-4-2/h3-4H,1-2,5-6H2 None | Legacy Database |
| cas-inchi-key | InChIKey=UBJVUCKUDDKUJF-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -85 °C None | Legacy Database |
| cas-name | Diallyl sulfide None | Legacy Database |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 114.21299999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 114.05032132 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 4 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 0.0 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 37.71900000000001 | RDKit |
