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Molecule
Thioglucose
CAS: 20408-97-3 · C6H12O5S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 20408-97-3
- Molecular Formula
- C6H12O5S
- Molecular Mass
- 196.22 g/mol
Identifiers
CAS Registry Number
20408-97-3
SMILES
O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](S)CO
InChI Key
IJJLRUSZMLMXCN-SLPGGIOYSA-N
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
Names and Synonyms
- Thioglucose Synonym
- D-Glucose, 5-thio- Synonym
- 5-Thio-D-glucose Synonym
- Thioglucose Synonym
- NSC 204984 Synonym
- 5-Thioglucose Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 196.22 g/mol | CAS Common Chemistry |
| 196.224 g/mol | RDKit | |
| 196.217 g/mol | chempirical lib | |
| 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 |
| 97.99 Ų | RDKit | |
| LogP | -2.4413000000000005 | RDKit |
| -2.4413 | RDKit | |
| Molar Refractivity | 43.94420000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 196.040544484 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 = 196.22 g/mol. Edit any field — others recompute live.
