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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
Names and Synonyms:
Allyl Methyl Sulfide
1-Propene, 3-(methylthio)-
Sulfide, allyl methyl
3-(Methylthio)-1-propene
Allyl methyl sulfide
Methyl allyl sulfide
3-(Methylthio)propene
Methyl 2-propenyl sulfide
2-Propenyl methyl sulfide
Allyl methyl thioether
1-(Methylthio)-2-propene
Methyl allyl thioether
3-Methylsulfanylprop-1-ene
Identifiers:
SMILES:
C=CCSC
InChI:
InChI=1S/C4H8S/c1-3-4-5-2/h3H,1,4H2,2H3
Key Properties
Boiling Point
92 °C
CAS Common Chemistry
Density
0.88 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 88.18 g/mol | CAS Common Chemistry |
| 88.17499999999998 g/mol | RDKit | |
| 88.034671256 g/mol | RDKit | |
| Density | 0.88 g/cm³ | CAS Common Chemistry |
| 0.8767 g/cm3 @ Temp: 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 | RDKit |
