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5-Thiazolemethanol
CAS: 38585-74-9 | C4H5NOS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
38585-74-9
Molecular Formula:
C4H5NOS
Molecular Mass:
115.16 g/mol
Names and Synonyms:
5-Thiazolemethanol
5-Thiazolemethanol
5-(Hydroxymethyl)thiazole
5-(Hydroxymethyl)-1,3-thiazole
(1,3-Thiazol-5-yl)methanol
Thiazol-5-ylmethanol
Identifiers:
SMILES:
OCc1cncs1
InChI:
InChI=1S/C4H5NOS/c6-2-4-1-5-3-7-4/h1,3,6H,2H2
Key Properties
Boiling Point
114 °C @ Press: 1.5 Torr
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 | 115.16 g/mol | CAS Common Chemistry |
| 115.15699999999998 g/mol | RDKit | |
| 115.00918478 g/mol | RDKit | |
| Boiling Point | 114 °C @ Press: 1.5 Torr | CAS Common Chemistry |
| 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 |
| LogP | 0.6354 | RDKit |
| Molar Refractivity | 28.036799999999992 | RDKit |
