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Molecule
D-Glucose, Diethyl Dithioacetal
CAS: 1941-52-2 · C10H22O5S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1941-52-2
- Molecular Formula
- C10H22O5S2
- Molecular Mass
- 286.42 g/mol
Identifiers
CAS Registry Number
1941-52-2
SMILES
CCSC(SCC)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChI Key
BTOYCPDACQXQRS-LURQLKTLSA-N
InChI
InChI=1S/C10H22O5S2/c1-3-16-10(17-4-2)9(15)8(14)7(13)6(12)5-11/h6-15H,3-5H2,1-2H3/t6-,7-,8+,9-/m1/s1
Names and Synonyms
- D-Glucose, Diethyl Dithioacetal Systematic Name
- D-Glucose, diethyl dithioacetal Synonym
- D-Glucose, diethyl mercaptal Synonym
- Glucose diethyl mercaptal Synonym
- NSC 19773 Synonym
- NSC 8521 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 286.42 g/mol | CAS Common Chemistry |
| 286.4150000000001 g/mol | RDKit | |
| 286.415 g/mol | RDKit | |
| 286.401 g/mol | chempirical lib | |
| Canonical SMILES | OCC(O)C(O)C(O)C(O)C(SCC)SCC | CAS Common Chemistry |
| InChI | InChI=1S/C10H22O5S2/c1-3-16-10(17-4-2)9(15)8(14)7(13)6(12)5-11/h6-15H,3-5H2,1-2H3/t6-,7-,8+,9-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BTOYCPDACQXQRS-LURQLKTLSA-N | CAS Common Chemistry |
| Melting Point | 125 °C | CAS Common Chemistry |
| Name | D-Glucose, diethyl dithioacetal | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 101.15 Ų | RDKit |
| LogP | -0.7454000000000001 | RDKit |
| -0.7454 | RDKit | |
| Molar Refractivity | 71.16500000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 286.090865804 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 286.42 g/mol. Edit any field — others recompute live.
