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Molecule
Methyl Propyl Disulfide
CAS: 2179-60-4 · C4H10S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2179-60-4
- Molecular Formula
- C4H10S2
- Molecular Mass
- 122.26 g/mol
Identifiers
CAS Registry Number
2179-60-4
SMILES
CCCSSC
InChI Key
PUCHCUYBORIUSM-UHFFFAOYSA-N
InChI
InChI=1S/C4H10S2/c1-3-4-6-5-2/h3-4H2,1-2H3
Names and Synonyms
- Methyl Propyl Disulfide Synonym
- Disulfide, methyl propyl Synonym
- Methyl propyl disulfide Synonym
- 2,3-Dithiahexane Synonym
- 1-(Methyldisulfanyl)propane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 122.26 g/mol | CAS Common Chemistry |
| 122.25799999999998 g/mol | RDKit | |
| 122.258 g/mol | RDKit | |
| 122.244 g/mol | chempirical lib | |
| Density | 0.84 g/cm³ | CAS Common Chemistry |
| 0.8375 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Boiling Point | 95.6 °C | CAS Common Chemistry |
| Canonical SMILES | S(SCCC)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H10S2/c1-3-4-6-5-2/h3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PUCHCUYBORIUSM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -112.98 °C | CAS Common Chemistry |
| Name | Methyl propyl disulfide | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.4076000000000004 | RDKit |
| 2.4076 | RDKit | |
| Molar Refractivity | 36.264 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 122.02239232 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
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Quick conversion
MW = 122.26 g/mol; density = 0.840 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H10S2.
