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Molecule
5-Thiazolemethanol
CAS: 38585-74-9 · C4H5NOS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 38585-74-9
- Molecular Formula
- C4H5NOS
- Molecular Mass
- 115.16 g/mol
Identifiers
CAS Registry Number
38585-74-9
SMILES
OCc1cncs1
InChI Key
WKBQQWDVVHGWDB-UHFFFAOYSA-N
InChI
InChI=1S/C4H5NOS/c6-2-4-1-5-3-7-4/h1,3,6H,2H2
Names and Synonyms
- 5-Thiazolemethanol Synonym
- 5-Thiazolemethanol Synonym
- 5-(Hydroxymethyl)thiazole Synonym
- 5-(Hydroxymethyl)-1,3-thiazole Synonym
- (1,3-Thiazol-5-yl)methanol Synonym
- Thiazol-5-ylmethanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 115.16 g/mol | CAS Common Chemistry |
| 115.15699999999998 g/mol | RDKit | |
| 115.157 g/mol | RDKit | |
| Canonical SMILES | OCC=1SC=NC1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H5NOS/c6-2-4-1-5-3-7-4/h1,3,6H,2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=WKBQQWDVVHGWDB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Thiazolemethanol | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 33.120000000000005 Ų | RDKit |
| 33.12 Ų | RDKit | |
| 32.26 Ų | chempirical lib | |
| LogP | 0.6354 | RDKit |
| Molar Refractivity | 28.036799999999992 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 115.00918478 g/mol | RDKit |
| Boiling Point | 114 °C @ 1.5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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100
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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 = 115.16 g/mol. Edit any field — others recompute live.
