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Propyl Sulfide
CAS: 111-47-7 | C6H14S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
111-47-7
Molecular Formula:
C6H14S
Molecular Mass:
118.25 g/mol
Names and Synonyms:
Propyl Sulfide
Propane, 1,1′-thiobis-
Propyl sulfide
1,1′-Thiobis[propane]
Dipropyl sulfide
Dipropyl thioether
4-Thiaheptane
Propyl monosulfide
Di-n-propyl sulfide
n-Propyl sulfide
Di-n-propyl thioether
NSC 78429
1-Propylsulfanyl-propane
1-(Propylsulfanyl)propane
Identifiers:
SMILES:
CCCSCCC
InChI:
InChI=1S/C6H14S/c1-3-5-7-6-4-2/h3-6H2,1-2H3
Key Properties
Boiling Point
142.9 °C
CAS Common Chemistry
Melting Point
-102.5 °C
CAS Common Chemistry
Density
0.84 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 | 118.25 g/mol | CAS Common Chemistry |
| 118.24499999999999 g/mol | RDKit | |
| 118.08162144799999 g/mol | RDKit | |
| Density | 0.84 g/cm³ | CAS Common Chemistry |
| 0.83762 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 142.9 °C | CAS Common Chemistry |
| Canonical SMILES | S(CCC)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C6H14S/c1-3-5-7-6-4-2/h3-6H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZERULLAPCVRMCO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -102.5 °C | CAS Common Chemistry |
| Name | Propyl sulfide | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.539600000000001 | RDKit |
| Molar Refractivity | 37.907000000000004 | RDKit |
