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Molecule
1,4-Dithiane-2,5-Diol
CAS: 40018-26-6 · C4H8O2S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 40018-26-6
- Molecular Formula
- C4H8O2S2
- Molecular Mass
- 152.24 g/mol
Identifiers
CAS Registry Number
40018-26-6
SMILES
OC1CSC(O)CS1
InChI Key
YUIOPHXTILULQC-UHFFFAOYSA-N
InChI
InChI=1S/C4H8O2S2/c5-3-1-7-4(6)2-8-3/h3-6H,1-2H2
Names and Synonyms
- 1,4-Dithiane-2,5-Diol Synonym
- 1,4-Dithiane-2,5-diol Synonym
- 2,5-Dihydroxy-1,4-dithiane Synonym
- Mercaptoacetaldehyde dimer Synonym
- p-Dithiane-2,5-diol Synonym
- 1,4-Dithian-2,5-diol Synonym
- NSC 106280 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 152.24 g/mol | CAS Common Chemistry |
| 152.23999999999998 g/mol | RDKit | |
| 152.226 g/mol | chempirical lib | |
| Canonical SMILES | OC1SCC(O)SC1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H8O2S2/c5-3-1-7-4(6)2-8-3/h3-6H,1-2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=YUIOPHXTILULQC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 138-143 °C | CAS Common Chemistry |
| Name | 1,4-Dithiane-2,5-diol | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 0.10319999999999996 | RDKit |
| 0.1032 | RDKit | |
| Molar Refractivity | 36.92960000000001 cm³/mol | RDKit |
| Formal Charge | 0 | RDKit |
| Ring Count | 1 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 151.996571496 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 152.24 g/mol. Edit any field — others recompute live.
