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Molecule
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
Identifiers
CAS Registry Number
111-48-8
SMILES
OCCSCCO
InChI Key
YODZTKMDCQEPHD-UHFFFAOYSA-N
InChI
InChI=1S/C4H10O2S/c5-1-3-7-4-2-6/h5-6H,1-4H2
Names and Synonyms
- Thiodiglycol Common Name
- Ethanol, 2,2′-thiobis- Synonym
- Ethanol, 2,2′-thiodi- Synonym
- 2,2′-Thiobis[ethanol] Synonym
- Bis(2-hydroxyethyl) sulfide Synonym
- β,β′-Dihydroxydiethyl sulfide Synonym
- β,β′-Dihydroxyethyl sulfide Synonym
- Bis(β-hydroxyethyl) sulfide Synonym
- Kromfax Solvent Synonym
- 2,2′-Thiodiethanol Synonym
- Thiodiethylene glycol Synonym
- Thiodiglycol Synonym
- β-Thiodiglycol Synonym
- Di(2-hydroxyethyl) sulfide Synonym
- Bis(2-hydroxyethyl) thioether Synonym
- 2,2′-Thiodiglycol Synonym
- Tedegyl Synonym
- Diethanol sulfide Synonym
- 3-Thiapentane-1,5-diol Synonym
- 2,2′-Dihydroxydiethyl sulfide Synonym
- NSC 6289 Synonym
- 1,5-Dihydroxy-3-thiapentane Synonym
- 2-(2-Hydroxyethylthio)ethanol Synonym
- Di(2-hydroxyethyl) thioether Synonym
- Thiodiglycol HP Synonym
- 2-[(2-Hydroxyethyl)sulfanyl]ethan-1-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 122.19 g/mol | CAS Common Chemistry |
| 122.189 g/mol | RDKit | |
| 122.182 g/mol | chempirical lib | |
| Density | 1.18 g/cm³ | CAS Common Chemistry |
| 1.1819 g/cm3 @ 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 122.04015056 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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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.
External Resources
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MW = 122.19 g/mol; density = 1.180 g/mL. Edit any field — others recompute live.
