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2,2-Dimethylthiazolidine
CAS: 19351-18-9 | C5H11NS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
19351-18-9
Molecular Formula:
C5H11NS
Molecular Weight:
117.21700000000001 g/mol
Names and Synonyms:
2,2-Dimethylthiazolidine
Thiazolidine, 2,2-dimethyl-
2,2-Dimethylthiazolidine
2,2-Dimethyl-1,3-thiazolidine
2,2-Dimethyltetrahydrothiazole
Identifiers:
SMILES:
CC1(C)NCCS1
InChI:
InChI=1S/C5H11NS/c1-5(2)6-3-4-7-5/h6H,3-4H2,1-2H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 117.22 g/mol | Legacy Database |
| cas-boiling-point | 61 °C @ Press: 15 Torr None | Legacy Database |
| cas-canonical-smile | S1CCNC1(C)C None | Legacy Database |
| cas-inchi | InChI=1S/C5H11NS/c1-5(2)6-3-4-7-5/h6H,3-4H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=SNPQRYOQWLOTFA-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 2,2-Dimethylthiazolidine None | Legacy Database |
| LogP | 1.0589 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 117.21700000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 117.06122035199999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 12.03 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 34.539699999999996 | RDKit |
