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Allyl Methyl Disulfide
CAS: 2179-58-0 | C4H8S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2179-58-0
Molecular Formula:
C4H8S2
Molecular Weight:
120.24199999999999 g/mol
Names and Synonyms:
Allyl Methyl Disulfide
Disulfide, methyl 2-propenyl
Disulfide, allyl methyl
Methyl 2-propenyl disulfide
Allyl methyl disulfide
Methyl allyl disulfide
2-Propenyl methyl disulfide
Identifiers:
SMILES:
C=CCSSC
InChI:
InChI=1S/C4H8S2/c1-3-4-6-5-2/h3H,1,4H2,2H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 120.24199999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 120.006742256 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 0.0 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.1836 | RDKit |
| molecular_mass | 120.24 g/mol | Legacy Database |
| cas-canonical-smile | S(SCC=C)C None | Legacy Database |
| cas-inchi | InChI=1S/C4H8S2/c1-3-4-6-5-2/h3H,1,4H2,2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=XNZOTQPMYMCTBZ-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Allyl methyl disulfide None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 36.17 | RDKit |
