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Molecule
Dimethyl Trisulfide
CAS: 3658-80-8 · C2H6S3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3658-80-8
- Molecular Formula
- C2H6S3
- Molecular Mass
- 126.27 g/mol
Identifiers
CAS Registry Number
3658-80-8
SMILES
CSSSC
InChI Key
YWHLKYXPLRWGSE-UHFFFAOYSA-N
InChI
InChI=1S/C2H6S3/c1-3-5-4-2/h1-2H3
Names and Synonyms
- Dimethyl Trisulfide Common Name
- Trisulfide, dimethyl Synonym
- Methyl trisulfide Synonym
- Dimethyl trisulfide Synonym
- 2,3,4-Trithiapentane Synonym
- NSC 97324 Synonym
- (Methyltrisulfanyl)methane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 126.27 g/mol | CAS Common Chemistry |
| 126.27100000000002 g/mol | RDKit | |
| 126.271 g/mol | RDKit | |
| 126.25 g/mol | chempirical lib | |
| Density | 1.20 g/cm³ | CAS Common Chemistry |
| 1.1978 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Dimethyl_trisulfide | CAS Common Chemistry |
| Canonical SMILES | S(SC)SC | CAS Common Chemistry |
| InChI | InChI=1S/C2H6S3/c1-3-5-4-2/h1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YWHLKYXPLRWGSE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -68.05 °C | CAS Common Chemistry |
| Name | Dimethyl trisulfide | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.2756 | RDKit |
| Molar Refractivity | 34.621 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 125.963163192 g/mol | RDKit |
| Boiling Point | 70 °C @ 14 Torr | CAS Common Chemistry |
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
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MW = 126.27 g/mol; density = 1.200 g/mL. Edit any field — others recompute live.
