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Molecule
2-Sec-Butylthiazole
CAS: 18277-27-5 · C7H11NS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 18277-27-5
- Molecular Formula
- C7H11NS
- Molecular Mass
- 141.24 g/mol
Identifiers
CAS Registry Number
18277-27-5
SMILES
CCC(C)c1nccs1
InChI Key
MHJSWOZJMPIGJQ-UHFFFAOYSA-N
InChI
InChI=1S/C7H11NS/c1-3-6(2)7-8-4-5-9-7/h4-6H,3H2,1-2H3
Names and Synonyms
- 2-Sec-Butylthiazole Synonym
- Thiazole, 2-(1-methylpropyl)- Synonym
- Thiazole, 2-sec-butyl- Synonym
- 2-(1-Methylpropyl)thiazole Synonym
- 2-sec-Butylthiazole Synonym
- 2-Butan-2-yl-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=CSC1C(C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C7H11NS/c1-3-6(2)7-8-4-5-9-7/h4-6H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MHJSWOZJMPIGJQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-sec-Butylthiazole | 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 | 2.656600000000001 | RDKit |
| 2.6566 | RDKit | |
| Molar Refractivity | 40.820000000000014 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5714 | RDKit |
| Exact Mass | 141.061220352 g/mol | RDKit |
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.
