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Dipropyl Disulfide
CAS: 629-19-6 | C6H14S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
629-19-6
Molecular Formula:
C6H14S2
Molecular Mass:
150.31 g/mol
Names and Synonyms:
Dipropyl Disulfide
Disulfide, dipropyl
Propyl disulfide
Dipropyl disulfide
4,5-Dithiaoctane
Di-n-propyl disulfide
n-Propyl disulfide
NSC 75122
1-(Propyldisulfanyl)propane
Identifiers:
SMILES:
CCCSSCCC
InChI:
InChI=1S/C6H14S2/c1-3-5-7-8-6-4-2/h3-6H2,1-2H3
Key Properties
Boiling Point
193.5 °C
CAS Common Chemistry
Melting Point
-85.6 °C
CAS Common Chemistry
Density
0.95 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 150.31 g/mol | CAS Common Chemistry |
| 150.31199999999998 g/mol | RDKit | |
| 150.053692448 g/mol | RDKit | |
| Density | 0.95 g/cm³ | CAS Common Chemistry |
| 0.9525 g/cm3 @ Temp: 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 |
| Molar Refractivity | 45.498000000000026 | RDKit |
