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Molecule
Methyl Propyl Trisulfide
CAS: 17619-36-2 · C4H10S3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 17619-36-2
- Molecular Formula
- C4H10S3
- Molecular Mass
- 154.33 g/mol
Identifiers
CAS Registry Number
17619-36-2
SMILES
CCCSSSC
InChI Key
ZOYASYRPGHCQHW-UHFFFAOYSA-N
InChI
InChI=1S/C4H10S3/c1-3-4-6-7-5-2/h3-4H2,1-2H3
Names and Synonyms
- Methyl Propyl Trisulfide Synonym
- Trisulfide, methyl propyl Synonym
- Methyl propyl trisulfide Synonym
- 1-Methyl-3-propyltrisulfane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 154.33 g/mol | CAS Common Chemistry |
| 154.325 g/mol | RDKit | |
| 154.304 g/mol | chempirical lib | |
| Canonical SMILES | S(SC)SCCC | CAS Common Chemistry |
| InChI | InChI=1S/C4H10S3/c1-3-4-6-7-5-2/h3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZOYASYRPGHCQHW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methyl propyl 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 | 3.0558000000000014 | RDKit |
| 3.0558 | RDKit | |
| Molar Refractivity | 43.855000000000025 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 153.99446332 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 154.33 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H10S3.
