Back to Search
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 Weight:
88.17499999999998 g/mol
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
Identifiers:
SMILES:
C=CCSC
InChI:
InChI=1S/C4H8S/c1-3-4-5-2/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 | 88.17499999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 88.034671256 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 5 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 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 | 1.5354 | RDKit |
| molecular_mass | 88.18 g/mol | Legacy Database |
| density | 0.88 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Allyl_methyl_sulfide None | Legacy Database |
| cas-boiling-point | 92 °C None | Legacy Database |
| cas-canonical-smile | S(C)CC=C None | Legacy Database |
| cas-density | 0.8767 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C4H8S/c1-3-4-5-2/h3H,1,4H2,2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=NVLPQIPTCCLBEU-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Allyl methyl sulfide None | Legacy Database |
| wikipedia-name | Allyl methyl sulfide None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 28.57899999999999 | RDKit |