Back to Search
2-Mercaptothiazole
CAS: 5685-05-2 | C3H3NS2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5685-05-2
Molecular Formula:
C3H3NS2
Molecular Weight:
117.19799999999998 g/mol
Names and Synonyms:
2-Mercaptothiazole
2(3H)-Thiazolethione
4-Thiazoline-2-thione
2-Thiazolethiol
2-Mercaptothiazole
2-Mercapto-1,3-thiazole
Thiazoline-2-thione
Δ4-Thiazoline-2-thione
NSC 24294
NSC 41217
1,3-Thiazole-2-thiol
2-Thiothiazole
Identifiers:
SMILES:
Sc1nccs1
InChI:
InChI=1S/C3H3NS2/c5-3-4-1-2-6-3/h1-2H,(H,4,5)
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 | 117.20 g/mol | Legacy Database |
| cas-canonical-smile | S=C1SC=CN1 None | Legacy Database |
| cas-inchi | InChI=1S/C3H3NS2/c5-3-4-1-2-6-3/h1-2H,(H,4,5) None | Legacy Database |
| cas-inchi-key | InChIKey=OCVLSHAVSIYKLI-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 80 °C @ Solvent: Water None | Legacy Database |
| cas-name | 2-Mercaptothiazole None | Legacy Database |
| LogP | 1.4318 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 117.19799999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 116.970691096 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 12.89 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 29.365999999999996 | RDKit |
