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Molecule
Tetra-O-Acetyl-1-Thio-Β-D-Glucopyranose
CAS: 19879-84-6 · C14H20O9S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 19879-84-6
- Molecular Formula
- C14H20O9S
- Molecular Mass
- 364.37 g/mol
Identifiers
CAS Registry Number
19879-84-6
SMILES
CC(=O)OC[C@H]1O[C@@H](S)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChI Key
SFOZKJGZNOBSHF-RGDJUOJXSA-N
InChI
InChI=1S/C14H20O9S/c1-6(15)19-5-10-11(20-7(2)16)12(21-8(3)17)13(14(24)23-10)22-9(4)18/h10-14,24H,5H2,1-4H3/t10-,11-,12+,13-,14+/m1/s1
Names and Synonyms
- Tetra-O-Acetyl-1-Thio-Β-D-Glucopyranose Common Name
- 2,3,4,6-Tetra-O-acetyl-1-thio-β-D-glycopyranose Synonym
- β-D-Glucopyranose, 1-thio-, 2,3,4,6-tetraacetate Synonym
- Glucopyranose, 1-thio-, 2,3,4,6-tetraacetate, β-D- Synonym
- Glucopyranose, 1-thio-, 2,3,4,6-tetraacetate Synonym
- 2,3,4,6-Tetra-O-acetyl-1-thio-β-D-glucopyranose Synonym
- Tetra-O-acetyl-1-thio-β-D-glucopyranose Synonym
- β-D-Thioglucopyranose 2,3,4,6-tetraacetate Synonym
- SKF 83940D Synonym
- 1-Thio-β-D-glucopyranose tetraacetate Synonym
- 1-Thio-β-D-glucose tetraacetate Synonym
- NSC 97032 Synonym
- 2,3,4,6-Tetra-O-acetyl-1-thio-β-D-glucopyranoside Synonym
- 2,3,4,6-Tetra-O-acetyl-β-D-1-thioglucopyranoside Synonym
- 2,3,4,6-Tetra-O-acetyl-1-thio-β-D-glucose Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 364.37 g/mol | CAS Common Chemistry |
| 364.3720000000001 g/mol | RDKit | |
| 364.372 g/mol | RDKit | |
| 364.365 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCC1OC(S)C(OC(=O)C)C(OC(=O)C)C1OC(=O)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H20O9S/c1-6(15)19-5-10-11(20-7(2)16)12(21-8(3)17)13(14(24)23-10)22-9(4)18/h10-14,24H,5H2,1-4H3/t10-,11-,12+,13-,14+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SFOZKJGZNOBSHF-RGDJUOJXSA-N | CAS Common Chemistry |
| Melting Point | 74-75 °C | CAS Common Chemistry |
| Name | Tetra-O-acetyl-1-thio-β-D-glucopyranose | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 114.43 Ų | RDKit |
| LogP | -0.000700000000000367 | RDKit |
| -0.0007 | RDKit | |
| Molar Refractivity | 80.94200000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 364.0828032199999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 364.37 g/mol. Edit any field — others recompute live.
