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Molecule
Allyl Methyl Disulfide
CAS: 2179-58-0 · C4H8S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2179-58-0
- Molecular Formula
- C4H8S2
- Molecular Mass
- 120.24 g/mol
Identifiers
CAS Registry Number
2179-58-0
SMILES
C=CCSSC
InChI Key
XNZOTQPMYMCTBZ-UHFFFAOYSA-N
InChI
InChI=1S/C4H8S2/c1-3-4-6-5-2/h3H,1,4H2,2H3
Names and Synonyms
- Allyl Methyl Disulfide Synonym
- Disulfide, methyl 2-propenyl Synonym
- Disulfide, allyl methyl Synonym
- Methyl 2-propenyl disulfide Synonym
- Allyl methyl disulfide Synonym
- Methyl allyl disulfide Synonym
- 2-Propenyl methyl disulfide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 120.24 g/mol | CAS Common Chemistry |
| 120.24199999999999 g/mol | RDKit | |
| 120.242 g/mol | RDKit | |
| 120.228 g/mol | chempirical lib | |
| Canonical SMILES | S(SCC=C)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H8S2/c1-3-4-6-5-2/h3H,1,4H2,2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XNZOTQPMYMCTBZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Allyl methyl disulfide | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.1836 | RDKit |
| Molar Refractivity | 36.17 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 120.006742256 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 = 120.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H8S2.
