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Molecule
Diisopropyl Disulfide
CAS: 4253-89-8 · C6H14S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4253-89-8
- Molecular Formula
- C6H14S2
- Molecular Mass
- 150.31 g/mol
Identifiers
CAS Registry Number
4253-89-8
SMILES
CC(C)SSC(C)C
InChI Key
LZAZXBXPKRULLB-UHFFFAOYSA-N
InChI
InChI=1S/C6H14S2/c1-5(2)7-8-6(3)4/h5-6H,1-4H3
Names and Synonyms
- Diisopropyl Disulfide Synonym
- Disulfide, bis(1-methylethyl) Synonym
- Isopropyl disulfide Synonym
- Bis(1-methylethyl) disulfide Synonym
- Diisopropyl disulfide Synonym
- 2,5-Dimethyl-3,4-dithiahexane Synonym
- NSC 75123 Synonym
- 1,2-Diisopropyldisulfane Synonym
- 2-(Propan-2-yldisulfanyl)propane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 150.31 g/mol | CAS Common Chemistry |
| 150.312 g/mol | RDKit | |
| 150.298 g/mol | chempirical lib | |
| Density | 0.81 g/cm³ | CAS Common Chemistry |
| 0.8104 g/cm3 @ 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 |
| 3.1846 | RDKit | |
| Molar Refractivity | 45.45400000000002 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 = 0.810 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H14S2.
