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2-Mercaptoethyl Ether
CAS: 2150-02-9 | C4H10OS2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2150-02-9
Molecular Formula:
C4H10OS2
Molecular Weight:
138.257 g/mol
Names and Synonyms:
2-Mercaptoethyl Ether
Ethanethiol, 2,2′-oxybis-
Ethanethiol, 2,2′-oxydi-
2,2′-Oxybis[ethanethiol]
Bis(2-mercaptoethyl) ether
Dithiodiglycol
Ethyl ether dimercaptan
β,β′-Dimercaptodiethyl ether
2,2′-Dimercaptodiethyl ether
3-Oxapentane-1,5-dithiol
β-Mercaptoethyl ether
Bis(mercaptoethyl) ether
2,2′-Oxydi-1-ethanethiol
2-Mercaptoethyl ether
2,2′-Oxydiethanethiol
1,5-Dimercapto-3-oxapentane
NSC 51020
NSC 6751
2-(2-Sulfanylethoxy)ethane-1-thiol
2-(2-Sulfanylethoxy)ethyl hydrosulfide
2-(2-Sulfanylethoxy)ethanethiol
Identifiers:
SMILES:
SCCOCCS
InChI:
InChI=1S/C4H10OS2/c6-3-1-5-2-4-7/h6-7H,1-4H2
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 | 138.257 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 138.01730694 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 4 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 9.23 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.8626 | RDKit |
| molecular_mass | 138.26 g/mol | Legacy Database |
| density | 1.13 g/cm³ | Legacy Database |
| cas-boiling-point | 217 °C None | Legacy Database |
| cas-canonical-smile | SCCOCCS None | Legacy Database |
| cas-density | 1.127 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C4H10OS2/c6-3-1-5-2-4-7/h6-7H,1-4H2 None | Legacy Database |
| cas-inchi-key | InChIKey=CNDCQWGRLNGNNO-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 2-Mercaptoethyl ether None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 38.52500000000001 | RDKit |
