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Molecule
2-Methyl-2-Thiazoline
CAS: 2346-00-1 · C4H7NS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2346-00-1
- Molecular Formula
- C4H7NS
- Molecular Mass
- 101.17 g/mol
Identifiers
CAS Registry Number
2346-00-1
SMILES
CC1=NCCS1
InChI Key
JUIQOABNSLTJSW-UHFFFAOYSA-N
InChI
InChI=1S/C4H7NS/c1-4-5-2-3-6-4/h2-3H2,1H3
Names and Synonyms
- 2-Methyl-2-Thiazoline Systematic Name
- Thiazole, 4,5-dihydro-2-methyl- Synonym
- 2-Thiazoline, 2-methyl- Synonym
- 4,5-Dihydro-2-methylthiazole Synonym
- 2-Methyl-Δ2-thiazoline Synonym
- 2-Methylthiazoline Synonym
- 2-Methyl-2-thiazoline Synonym
- 2-Methyl-4,5-dihydro-1,3-thiazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 101.17 g/mol | CAS Common Chemistry |
| 101.174 g/mol | RDKit | |
| 101.167 g/mol | chempirical lib | |
| Boiling Point | 145 °C | CAS Common Chemistry |
| Canonical SMILES | N1=C(SCC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H7NS/c1-4-5-2-3-6-4/h2-3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JUIQOABNSLTJSW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -101 °C | CAS Common Chemistry |
| Name | 2-Methyl-2-thiazoline | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 12.36 Ų | RDKit |
| LogP | 1.1516 | RDKit |
| Molar Refractivity | 30.43399999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 101.029920224 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 = 101.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H7NS.
