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Molecule
2,5-Dihydroxy-2,5-Dimethyl-1,4-Dithiane
CAS: 55704-78-4 · C6H12O2S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 55704-78-4
- Molecular Formula
- C6H12O2S2
- Molecular Mass
- 180.29 g/mol
Identifiers
CAS Registry Number
55704-78-4
SMILES
CC1(O)CSC(C)(O)CS1
InChI Key
NHKIYYMFGJBOTK-UHFFFAOYSA-N
InChI
InChI=1S/C6H12O2S2/c1-5(7)3-10-6(2,8)4-9-5/h7-8H,3-4H2,1-2H3
Names and Synonyms
- 2,5-Dihydroxy-2,5-Dimethyl-1,4-Dithiane Synonym
- 1,4-Dithiane-2,5-diol, 2,5-dimethyl- Synonym
- p-Dithiane-,2,5-diol, 2,5-dimethyl- Synonym
- 2,5-Dimethyl-1,4-dithiane-2,5-diol Synonym
- 2,5-Dimethyl-1,4-dithian-2,5-diol Synonym
- 2,5-Dihydroxy-2,5-dimethyl-1,4-dithiane Synonym
- NSC 176174 Synonym
- 2,5-Dimethyl-2,5-dihydroxy-1,4-dithiane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 180.29 g/mol | CAS Common Chemistry |
| 180.294 g/mol | RDKit | |
| 180.28 g/mol | chempirical lib | |
| Canonical SMILES | OC1(SCC(O)(SC1)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H12O2S2/c1-5(7)3-10-6(2,8)4-9-5/h7-8H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NHKIYYMFGJBOTK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 136-138 °C @ Solvent: Benzene | CAS Common Chemistry |
| Name | 2,5-Dihydroxy-2,5-dimethyl-1,4-dithiane | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 0.8834 | RDKit |
| Molar Refractivity | 46.16360000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 180.027871624 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 180.29 g/mol. Edit any field — others recompute live.
