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Molecule
Propyl Sulfide
CAS: 111-47-7 · C6H14S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 111-47-7
- Molecular Formula
- C6H14S
- Molecular Mass
- 118.25 g/mol
Identifiers
CAS Registry Number
111-47-7
SMILES
CCCSCCC
InChI Key
ZERULLAPCVRMCO-UHFFFAOYSA-N
InChI
InChI=1S/C6H14S/c1-3-5-7-6-4-2/h3-6H2,1-2H3
Names and Synonyms
- Propyl Sulfide Common Name
- Propane, 1,1′-thiobis- Synonym
- Propyl sulfide Synonym
- 1,1′-Thiobis[propane] Synonym
- Dipropyl sulfide Synonym
- Dipropyl thioether Synonym
- 4-Thiaheptane Synonym
- Propyl monosulfide Synonym
- Di-n-propyl sulfide Synonym
- n-Propyl sulfide Synonym
- Di-n-propyl thioether Synonym
- NSC 78429 Synonym
- 1-Propylsulfanyl-propane Synonym
- 1-(Propylsulfanyl)propane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 118.25 g/mol | CAS Common Chemistry |
| 118.24499999999999 g/mol | RDKit | |
| 118.245 g/mol | RDKit | |
| 118.238 g/mol | chempirical lib | |
| Density | 0.84 g/cm³ | CAS Common Chemistry |
| 0.83762 g/cm3 @ 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 |
| 2.5396 | RDKit | |
| Molar Refractivity | 37.907000000000004 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
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
120
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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 = 118.25 g/mol; density = 0.840 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H14S.
