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Molecule
2-Isobutylthiazole
CAS: 18640-74-9 · C7H11NS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 18640-74-9
- Molecular Formula
- C7H11NS
- Molecular Mass
- 141.24 g/mol
Identifiers
CAS Registry Number
18640-74-9
SMILES
CC(C)Cc1nccs1
InChI Key
CMPVUVUNJQERIT-UHFFFAOYSA-N
InChI
InChI=1S/C7H11NS/c1-6(2)5-7-8-3-4-9-7/h3-4,6H,5H2,1-2H3
Names and Synonyms
- 2-Isobutylthiazole Systematic Name
- Thiazole, 2-(2-methylpropyl)- Synonym
- Thiazole, 2-isobutyl- Synonym
- 2-(2-Methylpropyl)thiazole Synonym
- 2-Isobutylthiazole Synonym
- 2-Isobutyl-1,3-thiazole Synonym
- NSC 290430 Synonym
- 2-(2-Methylpropyl)-1,3-thiazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 141.24 g/mol | CAS Common Chemistry |
| 141.23899999999998 g/mol | RDKit | |
| 141.239 g/mol | RDKit | |
| Canonical SMILES | N=1C=CSC1CC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H11NS/c1-6(2)5-7-8-3-4-9-7/h3-4,6H,5H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CMPVUVUNJQERIT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Isobutylthiazole | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 2.3416000000000006 | RDKit |
| 2.3416 | RDKit | |
| Molar Refractivity | 40.65600000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5714 | RDKit |
| Exact Mass | 141.061220352 g/mol | RDKit |
| Boiling Point | 60-62 °C @ 760 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
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MW = 141.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H11NS.
