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Molecule
Ethyl Propyl Sulfide
CAS: 4110-50-3 · C5H12S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4110-50-3
- Molecular Formula
- C5H12S
- Molecular Mass
- 104.22 g/mol
Identifiers
CAS Registry Number
4110-50-3
SMILES
CCCSCC
InChI Key
ZDDDFDQTSXYYSE-UHFFFAOYSA-N
InChI
InChI=1S/C5H12S/c1-3-5-6-4-2/h3-5H2,1-2H3
Names and Synonyms
- Ethyl Propyl Sulfide Common Name
- Propane, 1-(ethylthio)- Synonym
- Sulfide, ethyl propyl Synonym
- 1-(Ethylthio)propane Synonym
- Ethyl propyl sulfide Synonym
- Ethyl propyl thioether Synonym
- Propyl ethyl sulfide Synonym
- 3-Thiahexane Synonym
- NSC 163319 Synonym
- Ethyl n-propyl sulfide Synonym
- 1-Ethylsulfanylpropane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 104.22 g/mol | CAS Common Chemistry |
| 104.21799999999999 g/mol | RDKit | |
| 104.218 g/mol | RDKit | |
| 104.211 g/mol | chempirical lib | |
| Density | 0.84 g/cm³ | CAS Common Chemistry |
| 0.8441 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 118.6 °C | CAS Common Chemistry |
| Canonical SMILES | S(CC)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C5H12S/c1-3-5-6-4-2/h3-5H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZDDDFDQTSXYYSE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -117 °C | CAS Common Chemistry |
| Name | Ethyl propyl sulfide | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.1494999999999997 | RDKit |
| 2.1495 | RDKit | |
| Molar Refractivity | 33.28999999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 104.065971384 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 = 104.22 g/mol; density = 0.840 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H12S.
