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2-Sec-Butylthiazole
CAS: 18277-27-5 | C7H11NS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
18277-27-5
Molecular Formula:
C7H11NS
Molecular Weight:
141.23899999999998 g/mol
Names and Synonyms:
2-Sec-Butylthiazole
Thiazole, 2-(1-methylpropyl)-
Thiazole, 2-sec-butyl-
2-(1-Methylpropyl)thiazole
2-sec-Butylthiazole
2-Butan-2-yl-1,3-thiazole
Identifiers:
SMILES:
CCC(C)c1nccs1
InChI:
InChI=1S/C7H11NS/c1-3-6(2)7-8-4-5-9-7/h4-6H,3H2,1-2H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 141.23899999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 141.061220352 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 | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 12.89 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.656600000000001 | RDKit |
| molecular_mass | 141.24 g/mol | Legacy Database |
| cas-canonical-smile | N=1C=CSC1C(C)CC None | Legacy Database |
| cas-inchi | InChI=1S/C7H11NS/c1-3-6(2)7-8-4-5-9-7/h4-6H,3H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=MHJSWOZJMPIGJQ-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 2-sec-Butylthiazole None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 40.820000000000014 | RDKit |
