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Thioglucose
CAS: 20408-97-3 | C6H12O5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
20408-97-3
Molecular Formula:
C6H12O5S
Molecular Mass:
196.22 g/mol
Names and Synonyms:
Thioglucose
D-Glucose, 5-thio-
5-Thio-D-glucose
Thioglucose
NSC 204984
5-Thioglucose
Identifiers:
SMILES:
O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](S)CO
InChI:
InChI=1S/C6H12O5S/c7-1-3(9)5(10)6(11)4(12)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6+/m0/s1
Key Properties
Melting Point
135.5 °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 | 196.22 g/mol | CAS Common Chemistry |
| 196.224 g/mol | RDKit | |
| 196.040544484 g/mol | RDKit | |
| Canonical SMILES | O=CC(O)C(O)C(O)C(S)CO | CAS Common Chemistry |
| InChI | InChI=1S/C6H12O5S/c7-1-3(9)5(10)6(11)4(12)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=IJJLRUSZMLMXCN-SLPGGIOYSA-N | CAS Common Chemistry |
| Melting Point | 135.5 °C | CAS Common Chemistry |
| Name | Thioglucose | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 97.99000000000001 Ų | RDKit |
| LogP | -2.4413000000000005 | RDKit |
| Molar Refractivity | 43.94420000000002 | RDKit |
