Back to Search
Molecule
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 Mass
- 152.31 g/mol
Identifiers
CAS Registry Number
34135-85-8
SMILES
C=CCSSSC
InChI Key
JGMPRNFEEAJLAJ-UHFFFAOYSA-N
InChI
InChI=1S/C4H8S3/c1-3-4-6-7-5-2/h3H,1,4H2,2H3
Names and Synonyms
- Allyl Methyl Trisulfide Synonym
- Trisulfide, methyl 2-propenyl Synonym
- Trisulfide, allyl methyl Synonym
- Methyl 2-propenyl trisulfide Synonym
- Methyl allyl trisulfide Synonym
- Allyl methyl trisulfide Synonym
- 1-Methyl-3-allyl trisulfide Synonym
- 1-Methyl-3-(prop-2-en-1-yl)trisulfane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 152.31 g/mol | CAS Common Chemistry |
| 152.309 g/mol | RDKit | |
| 152.288 g/mol | chempirical lib | |
| Boiling Point | 29 °C | CAS Common Chemistry |
| Canonical SMILES | S(SC)SCC=C | CAS Common Chemistry |
| InChI | InChI=1S/C4H8S3/c1-3-4-6-7-5-2/h3H,1,4H2,2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JGMPRNFEEAJLAJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <25 °C | CAS Common Chemistry |
| Name | Allyl methyl trisulfide | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.831800000000001 | RDKit |
| 2.8318 | RDKit | |
| Molar Refractivity | 43.76100000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 151.978813256 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
Convert
Quick conversion
MW = 152.31 g/mol. Edit any field — others recompute live.
