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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
Names and Synonyms:
2,5-Dihydroxy-2,5-Dimethyl-1,4-Dithiane
1,4-Dithiane-2,5-diol, 2,5-dimethyl-
p-Dithiane-,2,5-diol, 2,5-dimethyl-
2,5-Dimethyl-1,4-dithiane-2,5-diol
2,5-Dimethyl-1,4-dithian-2,5-diol
2,5-Dihydroxy-2,5-dimethyl-1,4-dithiane
NSC 176174
2,5-Dimethyl-2,5-dihydroxy-1,4-dithiane
Identifiers:
SMILES:
CC1(O)CSC(C)(O)CS1
InChI:
InChI=1S/C6H12O2S2/c1-5(7)3-10-6(2,8)4-9-5/h7-8H,3-4H2,1-2H3
Key Properties
Melting Point
136-138 °C @ Solvent: Benzene
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 | 180.29 g/mol | CAS Common Chemistry |
| 180.294 g/mol | RDKit | |
| 180.027871624 g/mol | RDKit | |
| 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 | RDKit |
