Back to Search
Molecule
Diisopropyl Sulfide
CAS: 625-80-9 · C6H14S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 625-80-9
- Molecular Formula
- C6H14S
- Molecular Mass
- 118.24 g/mol
Identifiers
CAS Registry Number
625-80-9
SMILES
CC(C)SC(C)C
InChI Key
XYWDPYKBIRQXQS-UHFFFAOYSA-N
InChI
InChI=1S/C6H14S/c1-5(2)7-6(3)4/h5-6H,1-4H3
Names and Synonyms
- Diisopropyl Sulfide Synonym
- Propane, 2,2′-thiobis- Synonym
- Isopropyl sulfide Synonym
- 2,2′-Thiobis[propane] Synonym
- 2,4-Dimethyl-3-thiapentane Synonym
- Diisopropyl sulfide Synonym
- NSC 75121 Synonym
- 2,2′-Thiodipropane Synonym
- 2-(Propan-2-ylsulfanyl)propane Synonym
- 2-Propan-2-ylsulfanylpropane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 118.24 g/mol | CAS Common Chemistry |
| 118.24499999999999 g/mol | RDKit | |
| 118.245 g/mol | RDKit | |
| 118.238 g/mol | chempirical lib | |
| Density | 0.81 g/cm³ | CAS Common Chemistry |
| 0.81471 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 120.1 °C | CAS Common Chemistry |
| Canonical SMILES | S(C(C)C)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H14S/c1-5(2)7-6(3)4/h5-6H,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XYWDPYKBIRQXQS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -78.1 °C | CAS Common Chemistry |
| Name | Diisopropyl sulfide | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.5364000000000004 | RDKit |
| 2.5364 | RDKit | |
| Molar Refractivity | 37.863 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 118.08162144799999 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
Convert
Quick conversion
MW = 118.24 g/mol; density = 0.810 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H14S.
