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2-Ethyl-2,5-Dihydro-4,5-Dimethylthiazole
CAS: 76788-46-0 | C7H13NS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
76788-46-0
Molecular Formula:
C7H13NS
Molecular Weight:
143.25499999999997 g/mol
Names and Synonyms:
2-Ethyl-2,5-Dihydro-4,5-Dimethylthiazole
Thiazole, 2-ethyl-2,5-dihydro-4,5-dimethyl-
3-Thiazoline, 2-ethyl-4,5-dimethyl-
2-Ethyl-2,5-dihydro-4,5-dimethylthiazole
2-Ethyl-4,5-dimethyl-2,5-dihydro-1,3-thiazole
2-Ethyl-4,5-dimethyl-2,5-dihydrothiazole
Identifiers:
SMILES:
CCC1N=C(C)C(C)S1
InChI:
InChI=1S/C7H13NS/c1-4-7-8-5(2)6(3)9-7/h6-7H,4H2,1-3H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 143.26 g/mol | Legacy Database |
| cas-canonical-smile | N1=C(C)C(SC1CC)C None | Legacy Database |
| cas-inchi | InChI=1S/C7H13NS/c1-4-7-8-5(2)6(3)9-7/h6-7H,4H2,1-3H3 None | Legacy Database |
| cas-inchi-key | InChIKey=CSACPVARWHDAET-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 2-Ethyl-2,5-dihydro-4,5-dimethylthiazole None | Legacy Database |
| LogP | 2.3187000000000006 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 143.25499999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 143.076870416 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 12.36 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 44.24100000000002 | RDKit |
