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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 Mass:
122.19 g/mol
Names and Synonyms:
Thiodiglycol
Ethanol, 2,2′-thiobis-
Ethanol, 2,2′-thiodi-
2,2′-Thiobis[ethanol]
Bis(2-hydroxyethyl) sulfide
β,β′-Dihydroxydiethyl sulfide
β,β′-Dihydroxyethyl sulfide
Bis(β-hydroxyethyl) sulfide
Kromfax Solvent
2,2′-Thiodiethanol
Thiodiethylene glycol
Thiodiglycol
β-Thiodiglycol
Di(2-hydroxyethyl) sulfide
Bis(2-hydroxyethyl) thioether
2,2′-Thiodiglycol
Tedegyl
Diethanol sulfide
3-Thiapentane-1,5-diol
2,2′-Dihydroxydiethyl sulfide
NSC 6289
1,5-Dihydroxy-3-thiapentane
2-(2-Hydroxyethylthio)ethanol
Di(2-hydroxyethyl) thioether
Thiodiglycol HP
2-[(2-Hydroxyethyl)sulfanyl]ethan-1-ol
Identifiers:
SMILES:
OCCSCCO
InChI:
InChI=1S/C4H10O2S/c5-1-3-7-4-2-6/h5-6H,1-4H2
Key Properties
Boiling Point
282 °C
CAS Common Chemistry
Melting Point
-10.2 °C
CAS Common Chemistry
Density
1.18 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 | 122.19 g/mol | CAS Common Chemistry |
| 122.189 g/mol | RDKit | |
| 122.04015056 g/mol | RDKit | |
| Density | 1.18 g/cm³ | CAS Common Chemistry |
| 1.1819 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Thiodiglycol | CAS Common Chemistry |
| Boiling Point | 282 °C | CAS Common Chemistry |
| Canonical SMILES | OCCSCCO | CAS Common Chemistry |
| InChI | InChI=1S/C4H10O2S/c5-1-3-7-4-2-6/h5-6H,1-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=YODZTKMDCQEPHD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -10.2 °C | CAS Common Chemistry |
| Name | Thiodiglycol | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | -0.2958 | RDKit |
| Molar Refractivity | 31.496599999999987 | RDKit |
