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Diisopropyl Disulfide
CAS: 4253-89-8 | C6H14S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4253-89-8
Molecular Formula:
C6H14S2
Molecular Mass:
150.31 g/mol
Names and Synonyms:
Diisopropyl Disulfide
Disulfide, bis(1-methylethyl)
Isopropyl disulfide
Bis(1-methylethyl) disulfide
Diisopropyl disulfide
2,5-Dimethyl-3,4-dithiahexane
NSC 75123
1,2-Diisopropyldisulfane
2-(Propan-2-yldisulfanyl)propane
Identifiers:
SMILES:
CC(C)SSC(C)C
InChI:
InChI=1S/C6H14S2/c1-5(2)7-8-6(3)4/h5-6H,1-4H3
Key Properties
Boiling Point
177 °C
CAS Common Chemistry
Melting Point
-69 °C
CAS Common Chemistry
Density
0.81 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 |
| 150.312 g/mol | RDKit | |
| 150.053692448 g/mol | RDKit | |
| Density | 0.81 g/cm³ | CAS Common Chemistry |
| 0.8104 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 177 °C | CAS Common Chemistry |
| Canonical SMILES | S(SC(C)C)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H14S2/c1-5(2)7-8-6(3)4/h5-6H,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LZAZXBXPKRULLB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -69 °C | CAS Common Chemistry |
| Name | Diisopropyl disulfide | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | 3.1846000000000023 | RDKit |
| Molar Refractivity | 45.45400000000002 | RDKit |
