Back to Search
Tetra-O-Acetyl-1-Thio-Β-D-Glucopyranose
CAS: 19879-84-6 | C14H20O9S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
19879-84-6
Molecular Formula:
C14H20O9S
Molecular Mass:
364.37 g/mol
Names and Synonyms:
Tetra-O-Acetyl-1-Thio-Β-D-Glucopyranose
β-D-Glucopyranose, 1-thio-, 2,3,4,6-tetraacetate
Glucopyranose, 1-thio-, 2,3,4,6-tetraacetate, β-D-
Glucopyranose, 1-thio-, 2,3,4,6-tetraacetate
2,3,4,6-Tetra-O-acetyl-1-thio-β-D-glucopyranose
Tetra-O-acetyl-1-thio-β-D-glucopyranose
β-D-Thioglucopyranose 2,3,4,6-tetraacetate
SKF 83940D
1-Thio-β-D-glucopyranose tetraacetate
1-Thio-β-D-glucose tetraacetate
NSC 97032
2,3,4,6-Tetra-O-acetyl-1-thio-β-D-glucopyranoside
2,3,4,6-Tetra-O-acetyl-1-thio-β-D-glycopyranose
2,3,4,6-Tetra-O-acetyl-β-D-1-thioglucopyranoside
2,3,4,6-Tetra-O-acetyl-1-thio-β-D-glucose
Identifiers:
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:
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
Key Properties
Melting Point
74-75 °C
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 | 364.37 g/mol | CAS Common Chemistry |
| 364.3720000000001 g/mol | RDKit | |
| 364.0828032199999 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 80.94200000000004 | RDKit |
