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Molecule
Dipropyl Disulfide
CAS: 629-19-6 · C6H14S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 629-19-6
- Molecular Formula
- C6H14S2
- Molecular Mass
- 150.31 g/mol
Identifiers
CAS Registry Number
629-19-6
SMILES
CCCSSCCC
InChI Key
ALVPFGSHPUPROW-UHFFFAOYSA-N
InChI
InChI=1S/C6H14S2/c1-3-5-7-8-6-4-2/h3-6H2,1-2H3
Names and Synonyms
- Dipropyl Disulfide Synonym
- Disulfide, dipropyl Synonym
- Propyl disulfide Synonym
- Dipropyl disulfide Synonym
- 4,5-Dithiaoctane Synonym
- Di-n-propyl disulfide Synonym
- n-Propyl disulfide Synonym
- NSC 75122 Synonym
- 1-(Propyldisulfanyl)propane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 150.31 g/mol | CAS Common Chemistry |
| 150.31199999999998 g/mol | RDKit | |
| 150.312 g/mol | RDKit | |
| 150.298 g/mol | chempirical lib | |
| Density | 0.95 g/cm³ | CAS Common Chemistry |
| 0.9525 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 193.5 °C | CAS Common Chemistry |
| Canonical SMILES | S(SCCC)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C6H14S2/c1-3-5-7-8-6-4-2/h3-6H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ALVPFGSHPUPROW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -85.6 °C | CAS Common Chemistry |
| Name | Dipropyl disulfide | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.187800000000002 | RDKit |
| 3.1878 | RDKit | |
| Molar Refractivity | 45.498000000000026 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 150.053692448 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 = 150.31 g/mol; density = 0.950 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H14S2.
