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Molecule
Bis(2-Hydroxyethylthio)Methane
CAS: 44860-68-6 · C5H12O2S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 44860-68-6
- Molecular Formula
- C5H12O2S2
- Molecular Mass
- 168.28 g/mol
Identifiers
CAS Registry Number
44860-68-6
SMILES
OCCSCSCCO
InChI Key
GAECBAMNQFGJIM-UHFFFAOYSA-N
InChI
InChI=1S/C5H12O2S2/c6-1-3-8-5-9-4-2-7/h6-7H,1-5H2
Names and Synonyms
- Bis(2-Hydroxyethylthio)Methane Common Name
- Ethanol, 2,2′-[methylenebis(thio)]bis- Synonym
- Ethanol, 2,2′-(methylenedithio)di- Synonym
- 2,2′-[Methylenebis(thio)]bis[ethanol] Synonym
- NSC 2875 Synonym
- NSC 409772 Synonym
- Bis(2-hydroxyethylthio)methane Synonym
- 1,1-Bis(2-hydroxyethylsulfanyl)methane Synonym
- 3,5-Dithia-1,7-heptanediol Synonym
- 2,2′-(Methylenebis(sulfanediyl))diethanol Synonym
- 2-(2-Hydroxyethylsulfanylmethylsulfanyl)ethanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 168.28 g/mol | CAS Common Chemistry |
| 168.283 g/mol | RDKit | |
| 168.269 g/mol | chempirical lib | |
| Canonical SMILES | OCCSCSCCO | CAS Common Chemistry |
| InChI | InChI=1S/C5H12O2S2/c6-1-3-8-5-9-4-2-7/h6-7H,1-5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=GAECBAMNQFGJIM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Bis(2-hydroxyethylthio)methane | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 0.3949 | RDKit |
| Molar Refractivity | 43.95460000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 168.027871624 g/mol | RDKit |
| Boiling Point | 145 °C @ 0.02 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 168.28 g/mol. Edit any field — others recompute live.
