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Thiodiglycol
CAS: 111-48-8 | C4H10O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
111-48-8
Molecular Formula:
C4H10O2S
Molecular Weight:
122.189 g/mol
Names and Synonyms:
Thiodiglycol
2-[(2-Hydroxyethyl)sulfanyl]ethan-1-ol
Thiodiglycol HP
Di(2-hydroxyethyl) thioether
2-(2-Hydroxyethylthio)ethanol
1,5-Dihydroxy-3-thiapentane
NSC 6289
2,2′-Dihydroxydiethyl sulfide
3-Thiapentane-1,5-diol
Diethanol sulfide
Tedegyl
2,2′-Thiodiglycol
Bis(2-hydroxyethyl) thioether
Di(2-hydroxyethyl) sulfide
β-Thiodiglycol
Thiodiglycol
Thiodiethylene glycol
2,2′-Thiodiethanol
Kromfax Solvent
Bis(β-hydroxyethyl) sulfide
β,β′-Dihydroxyethyl sulfide
β,β′-Dihydroxydiethyl sulfide
Bis(2-hydroxyethyl) sulfide
2,2′-Thiobis[ethanol]
Ethanol, 2,2′-thiodi-
Ethanol, 2,2′-thiobis-
Identifiers:
SMILES:
OCCSCCO
InChI:
InChI=1S/C4H10O2S/c5-1-3-7-4-2-6/h5-6H,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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 122.19 g/mol | Legacy Database |
| density | 1.18 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Thiodiglycol None | Legacy Database |
| cas-boiling-point | 282 °C None | Legacy Database |
| cas-canonical-smile | OCCSCCO None | Legacy Database |
| cas-density | 1.1819 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C4H10O2S/c5-1-3-7-4-2-6/h5-6H,1-4H2 None | Legacy Database |
| cas-inchi-key | InChIKey=YODZTKMDCQEPHD-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -10.2 °C None | Legacy Database |
| cas-name | Thiodiglycol None | Legacy Database |
| wikipedia-name | Thiodiglycol None | Legacy Database |
| LogP | -0.2958 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 122.189 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 122.04015056 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 | 40.46 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.496599999999987 | RDKit |
