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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 Weight:
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
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 106.19 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 106.04523594 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 20.23 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.7318 | RDKit |
| molecular_mass | 106.19 g/mol | Legacy Database |
| density | 1.02 g/cm³ | Legacy Database |
| cas-boiling-point | 184.5 °C @ Press: 760 Torr None | Legacy Database |
| cas-canonical-smile | OCCSCC None | Legacy Database |
| cas-density | 1.0166 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C4H10OS/c1-2-6-4-3-5/h5H,2-4H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=LNRIEBFNWGMXKP-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -100 °C (approx) None | Legacy Database |
| cas-name | 2-(Ethylthio)ethanol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 30.084799999999987 | RDKit |
