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Molecule
2-(Ethylthio)Ethanol
CAS: 110-77-0 · C4H10OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 110-77-0
- Molecular Formula
- C4H10OS
- Molecular Mass
- 106.19 g/mol
Identifiers
CAS Registry Number
110-77-0
SMILES
CCSCCO
InChI Key
LNRIEBFNWGMXKP-UHFFFAOYSA-N
InChI
InChI=1S/C4H10OS/c1-2-6-4-3-5/h5H,2-4H2,1H3
Names and Synonyms
- 2-(Ethylthio)Ethanol Synonym
- Ethanol, 2-(ethylthio)- Synonym
- 2-(Ethylthio)ethanol Synonym
- Ethyl 2-hydroxyethyl sulfide Synonym
- Ethyl 2-hydroxyethyl thioether Synonym
- β-Hydroxydiethyl sulfide Synonym
- 2-Hydroxyethyl ethyl sulfide Synonym
- Ethyl β-hydroxyethyl sulfide Synonym
- β-Ethylthioethanol Synonym
- 2-Ethylmercaptoethanol Synonym
- NSC 57105 Synonym
- 2-(Ethylthio)-1-ethanol Synonym
- 3-Thia-1-pentanol Synonym
- 2-Ethylsulfanyl-ethanol Synonym
- 2-(Ethylsulfanyl)ethanol Synonym
- 2-(Ethylsulfanyl)ethan-1-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 106.19 g/mol | CAS Common Chemistry |
| 106.183 g/mol | chempirical lib | |
| Density | 1.02 g/cm³ | CAS Common Chemistry |
| 1.0166 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | OCCSCC | CAS Common Chemistry |
| InChI | InChI=1S/C4H10OS/c1-2-6-4-3-5/h5H,2-4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LNRIEBFNWGMXKP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -100 °C (approx) | CAS Common Chemistry |
| Name | 2-(Ethylthio)ethanol | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 0.7318 | RDKit |
| Molar Refractivity | 30.084799999999987 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 106.04523594 g/mol | RDKit |
| Boiling Point | 184.5 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
100
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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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MW = 106.19 g/mol; density = 1.020 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H10OS.
