Back to Search
Molecule
5-Thiazoleethanol, 4-Methyl-, 5-Acetate
CAS: 656-53-1 · C8H11NO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 656-53-1
- Molecular Formula
- C8H11NO2S
- Molecular Mass
- 185.25 g/mol
Identifiers
CAS Registry Number
656-53-1
SMILES
CC(=O)OCCc1scnc1C
InChI Key
CRTCWNPLKVVXIX-UHFFFAOYSA-N
InChI
InChI=1S/C8H11NO2S/c1-6-8(12-5-9-6)3-4-11-7(2)10/h5H,3-4H2,1-2H3
Names and Synonyms
- 5-Thiazoleethanol, 4-Methyl-, 5-Acetate Synonym
- 5-Thiazoleethanol, 4-methyl-, 5-acetate Synonym
- 5-Thiazoleethanol, 4-methyl-, acetate (ester) Synonym
- 5-Thiazoleethanol, 4-methyl-, acetate Synonym
- 5-(2-Acetoxyethyl)-4-methylthiazole Synonym
- 4-Methyl-5-(β-acetoxyethyl)thiazole Synonym
- 2-(4-Methylthiazol-5-yl)ethylacetate Synonym
- 2-(4-Methyl-1,3-thiazol-5-yl)ethyl acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 185.25 g/mol | CAS Common Chemistry |
| 185.24800000000002 g/mol | RDKit | |
| 185.248 g/mol | RDKit | |
| 187.134 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCCC=1SC=NC1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H11NO2S/c1-6-8(12-5-9-6)3-4-11-7(2)10/h5H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CRTCWNPLKVVXIX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 112 °C | CAS Common Chemistry |
| Name | 5-Thiazoleethanol, 4-methyl-, 5-acetate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 39.19 Ų | RDKit |
| 38.66 Ų | chempirical lib | |
| LogP | 1.55712 | RDKit |
| 1.5571 | RDKit | |
| Molar Refractivity | 47.188000000000024 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 185.051049592 g/mol | RDKit |
| Boiling Point | 123 °C @ 4 Torr | CAS Common Chemistry |
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
Convert
Quick conversion
MW = 185.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H11NO2S.
3-Thiophenecarboxylic acid, 2-amino-5-ethyl-, methyl ester
CAS 19156-63-9
(Βs)-Β-Amino-3-Thiophenebutanoic Acid
CAS 270262-99-2
Ethyl 2-Amino-5-Methylthiophene-3-Carboxylate
CAS 4815-32-1
4-Ethylbenzenesulfonamide
CAS 138-38-5
N-Methyl-P-Toluenesulfonamide
CAS 640-61-9
Ethyl 2,4-Dimethyl-5-Thiazolecarboxylate
CAS 7210-77-7
