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Molecule
2,5-Dihydro-4,5-Dimethyl-2-(2-Methylpropyl)Thiazole
CAS: 65894-83-9 · C9H17NS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 65894-83-9
- Molecular Formula
- C9H17NS
- Molecular Mass
- 171.31 g/mol
Identifiers
CAS Registry Number
65894-83-9
SMILES
CC1=NC(CC(C)C)SC1C
InChI Key
FDOISHJOXPONIV-UHFFFAOYSA-N
InChI
InChI=1S/C9H17NS/c1-6(2)5-9-10-7(3)8(4)11-9/h6,8-9H,5H2,1-4H3
Names and Synonyms
- 2,5-Dihydro-4,5-Dimethyl-2-(2-Methylpropyl)Thiazole Synonym
- Thiazole, 2,5-dihydro-4,5-dimethyl-2-(2-methylpropyl)- Synonym
- 2,5-Dihydro-4,5-dimethyl-2-(2-methylpropyl)thiazole Synonym
- 2-(2′-Methyl-n-propyl)-4,5-dimethyl-Δ3-thiazoline Synonym
- 2-Isobutyl-4,5-dimethyl-2,5-dihydrothiazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 171.31 g/mol | CAS Common Chemistry |
| 171.309 g/mol | RDKit | |
| 171.302 g/mol | chempirical lib | |
| Canonical SMILES | N1=C(C)C(SC1CC(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H17NS/c1-6(2)5-9-10-7(3)8(4)11-9/h6,8-9H,5H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FDOISHJOXPONIV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,5-Dihydro-4,5-dimethyl-2-(2-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 |
| 2.9548 | RDKit | |
| Molar Refractivity | 53.40500000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8889 | RDKit |
| 0.89 | chempirical lib | |
| Exact Mass | 171.108170544 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
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MW = 171.31 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H17NS.
