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2,5-Dihydro-4,5-Dimethyl-2-(1-Methylpropyl)Thiazole
CAS: 65894-82-8 | C9H17NS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
65894-82-8
Molecular Formula:
C9H17NS
Molecular Mass:
171.31 g/mol
Names and Synonyms:
2,5-Dihydro-4,5-Dimethyl-2-(1-Methylpropyl)Thiazole
Thiazole, 2,5-dihydro-4,5-dimethyl-2-(1-methylpropyl)-
2,5-Dihydro-4,5-dimethyl-2-(1-methylpropyl)thiazole
2-Butan-2-yl-4,5-dimethyl-2,5-dihydro-1,3-thiazole
2-(2-Butyl)-4,5-dimethyl-3-thiazoline
Identifiers:
SMILES:
CCC(C)C1N=C(C)C(C)S1
InChI:
InChI=1S/C9H17NS/c1-5-6(2)9-10-7(3)8(4)11-9/h6,8-9H,5H2,1-4H3
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 | 171.31 g/mol | CAS Common Chemistry |
| 171.309 g/mol | RDKit | |
| 171.108170544 g/mol | RDKit | |
| Canonical SMILES | N1=C(C)C(SC1C(C)CC)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H17NS/c1-5-6(2)9-10-7(3)8(4)11-9/h6,8-9H,5H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FLBOQJFNAYJWIA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,5-Dihydro-4,5-dimethyl-2-(1-methylpropyl)thiazole | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 12.36 Ų | RDKit |
| LogP | 2.9548000000000014 | RDKit |
| Molar Refractivity | 53.40500000000004 | RDKit |
