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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 Weight:
118.24499999999999 g/mol
Names and Synonyms:
Diisopropyl Sulfide
Propane, 2,2′-thiobis-
Isopropyl sulfide
2,2′-Thiobis[propane]
2,4-Dimethyl-3-thiapentane
Diisopropyl sulfide
NSC 75121
2,2′-Thiodipropane
2-(Propan-2-ylsulfanyl)propane
2-Propan-2-ylsulfanylpropane
Identifiers:
SMILES:
CC(C)SC(C)C
InChI:
InChI=1S/C6H14S/c1-5(2)7-6(3)4/h5-6H,1-4H3
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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 118.24499999999999 g/mol | RDKit |
| Exact | Exact Molecular Weight | 118.08162144799999 g/mol | RDKit |
| Heavy | Heavy Atom Count | 7 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 2 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 0.0 Ų | RDKit |
| Physical Properties | LogP | 2.5364000000000004 | RDKit |
| molecular_mass | 118.24 g/mol | Legacy Database | |
| density | 0.81 g/cm³ | Legacy Database | |
| cas-boiling-point | 120.1 °C | Legacy Database | |
| cas-canonical-smile | S(C(C)C)C(C)C | Legacy Database | |
| cas-density | 0.81471 g/cm3 @ Temp: 20 °C | Legacy Database | |
| cas-inchi | InChI=1S/C6H14S/c1-5(2)7-6(3)4/h5-6H,1-4H3 | Legacy Database | |
| cas-inchi-key | InChIKey=XYWDPYKBIRQXQS-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | -78.1 °C | Legacy Database | |
| cas-name | Diisopropyl sulfide | Legacy Database | |
| Molar | Molar Refractivity | 37.863 | RDKit |
