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Molecule
4-Methyl-2-(2-Methylpropyl)Thiazole
CAS: 61323-24-8 · C8H13NS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 61323-24-8
- Molecular Formula
- C8H13NS
- Molecular Mass
- 155.27 g/mol
Identifiers
CAS Registry Number
61323-24-8
SMILES
Cc1csc(CC(C)C)n1
InChI Key
JBUCYVMFLWLDIO-UHFFFAOYSA-N
InChI
InChI=1S/C8H13NS/c1-6(2)4-8-9-7(3)5-10-8/h5-6H,4H2,1-3H3
Names and Synonyms
- 4-Methyl-2-(2-Methylpropyl)Thiazole Systematic Name
- Thiazole, 4-methyl-2-(2-methylpropyl)- Synonym
- 4-Methyl-2-(2-methylpropyl)thiazole Synonym
- 2-Isobutyl-4-methylthiazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 155.27 g/mol | CAS Common Chemistry |
| 155.266 g/mol | RDKit | |
| Boiling Point | 189 °C | CAS Common Chemistry |
| Canonical SMILES | N=1C(=CSC1CC(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H13NS/c1-6(2)4-8-9-7(3)5-10-8/h5-6H,4H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JBUCYVMFLWLDIO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Methyl-2-(2-methylpropyl)thiazole | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.89 Ų | RDKit |
| 12.36 Ų | chempirical lib | |
| LogP | 2.6500200000000005 | RDKit |
| 2.65 | RDKit | |
| Molar Refractivity | 45.39300000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.625 | RDKit |
| Exact Mass | 155.076870416 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| 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 = 155.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H13NS.
