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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
Names and Synonyms:
2-(Ethylthio)Ethanol
Ethanol, 2-(ethylthio)-
2-(Ethylthio)ethanol
Ethyl 2-hydroxyethyl sulfide
Ethyl 2-hydroxyethyl thioether
β-Hydroxydiethyl sulfide
2-Hydroxyethyl ethyl sulfide
Ethyl β-hydroxyethyl sulfide
β-Ethylthioethanol
2-Ethylmercaptoethanol
NSC 57105
2-(Ethylthio)-1-ethanol
3-Thia-1-pentanol
2-Ethylsulfanyl-ethanol
2-(Ethylsulfanyl)ethanol
2-(Ethylsulfanyl)ethan-1-ol
Identifiers:
SMILES:
CCSCCO
InChI:
InChI=1S/C4H10OS/c1-2-6-4-3-5/h5H,2-4H2,1H3
Key Properties
Boiling Point
184.5 °C @ Press: 760 Torr
CAS Common Chemistry
Melting Point
-100 °C (approx)
CAS Common Chemistry
Density
1.02 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 | 106.19 g/mol | CAS Common Chemistry |
| 106.04523594 g/mol | RDKit | |
| Density | 1.02 g/cm³ | CAS Common Chemistry |
| 1.0166 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 184.5 °C @ Press: 760 Torr | 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 | RDKit |
