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Allyl Methyl Trisulfide
CAS: 34135-85-8 | C4H8S3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
34135-85-8
Molecular Formula:
C4H8S3
Molecular Weight:
152.309 g/mol
Names and Synonyms:
Allyl Methyl Trisulfide
Trisulfide, methyl 2-propenyl
Trisulfide, allyl methyl
Methyl 2-propenyl trisulfide
Methyl allyl trisulfide
Allyl methyl trisulfide
1-Methyl-3-allyl trisulfide
1-Methyl-3-(prop-2-en-1-yl)trisulfane
Identifiers:
SMILES:
C=CCSSSC
InChI:
InChI=1S/C4H8S3/c1-3-4-6-7-5-2/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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 152.309 g/mol | RDKit |
| Exact | Exact Molecular Weight | 151.978813256 g/mol | RDKit |
| Heavy | Heavy Atom Count | 7 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 4 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 0.0 Ų | RDKit |
| Physical Properties | LogP | 2.831800000000001 | RDKit |
| molecular_mass | 152.31 g/mol | Legacy Database | |
| cas-boiling-point | 29 °C | Legacy Database | |
| cas-canonical-smile | S(SC)SCC=C | Legacy Database | |
| cas-inchi | InChI=1S/C4H8S3/c1-3-4-6-7-5-2/h3H,1,4H2,2H3 | Legacy Database | |
| cas-inchi-key | InChIKey=JGMPRNFEEAJLAJ-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | <25 °C | Legacy Database | |
| cas-name | Allyl methyl trisulfide | Legacy Database | |
| Molar | Molar Refractivity | 43.76100000000002 | RDKit |
