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Molecule
2-(4-Methyl-5-Thiazolyl)Ethyl Butanoate
CAS: 94159-31-6 · C10H15NO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 94159-31-6
- Molecular Formula
- C10H15NO2S
- Molecular Mass
- 213.30 g/mol
Identifiers
CAS Registry Number
94159-31-6
SMILES
CCCC(=O)OCCc1scnc1C
InChI Key
GDRZNYCKSKHESZ-UHFFFAOYSA-N
InChI
InChI=1S/C10H15NO2S/c1-3-4-10(12)13-6-5-9-8(2)11-7-14-9/h7H,3-6H2,1-2H3
Names and Synonyms
- 2-(4-Methyl-5-Thiazolyl)Ethyl Butanoate Systematic Name
- 1-Butyryloxy-2-(4-methyl-thiazol-5-yl)-ethane Synonym
- 2-(4-Methyl-1,3-thiazol-5-yl)ethyl butanoate Synonym
- 2-(4-Methylthiazol-5-yl)ethyl butyrate Synonym
- Butanoic acid, 2-(4-methyl-5-thiazolyl)ethyl ester Synonym
- 2-(4-Methyl-5-thiazolyl)ethyl butanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 213.30 g/mol | CAS Common Chemistry |
| 213.302 g/mol | RDKit | |
| 215.188 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCCC=1SC=NC1C)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C10H15NO2S/c1-3-4-10(12)13-6-5-9-8(2)11-7-14-9/h7H,3-6H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GDRZNYCKSKHESZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(4-Methyl-5-thiazolyl)ethyl butanoate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 39.19 Ų | RDKit |
| 38.66 Ų | chempirical lib | |
| LogP | 2.33732 | RDKit |
| 2.3373 | RDKit | |
| Molar Refractivity | 56.422000000000025 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 213.08234972 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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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 = 213.30 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H15NO2S.
