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Molecule
Allyl Methyl Sulfide
CAS: 10152-76-8 · C4H8S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 10152-76-8
- Molecular Formula
- C4H8S
- Molecular Mass
- 88.18 g/mol
Identifiers
CAS Registry Number
10152-76-8
SMILES
C=CCSC
InChI Key
NVLPQIPTCCLBEU-UHFFFAOYSA-N
InChI
InChI=1S/C4H8S/c1-3-4-5-2/h3H,1,4H2,2H3
Names and Synonyms
- Allyl Methyl Sulfide Synonym
- 1-Propene, 3-(methylthio)- Synonym
- Sulfide, allyl methyl Synonym
- 3-(Methylthio)-1-propene Synonym
- Allyl methyl sulfide Synonym
- Methyl allyl sulfide Synonym
- 3-(Methylthio)propene Synonym
- Methyl 2-propenyl sulfide Synonym
- 2-Propenyl methyl sulfide Synonym
- Allyl methyl thioether Synonym
- 1-(Methylthio)-2-propene Synonym
- Methyl allyl thioether Synonym
- 3-Methylsulfanylprop-1-ene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 88.18 g/mol | CAS Common Chemistry |
| 88.17499999999998 g/mol | RDKit | |
| 88.175 g/mol | RDKit | |
| 88.168 g/mol | chempirical lib | |
| Density | 0.88 g/cm³ | CAS Common Chemistry |
| 0.8767 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Allyl_methyl_sulfide | CAS Common Chemistry |
| Boiling Point | 92 °C | CAS Common Chemistry |
| Canonical SMILES | S(C)CC=C | CAS Common Chemistry |
| InChI | InChI=1S/C4H8S/c1-3-4-5-2/h3H,1,4H2,2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NVLPQIPTCCLBEU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Allyl methyl sulfide | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 1.5354 | RDKit |
| Molar Refractivity | 28.57899999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 88.034671256 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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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Quick conversion
MW = 88.18 g/mol; density = 0.880 g/mL. Edit any field — others recompute live.
