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Molecule
2-Mercaptothiazole
CAS: 5685-05-2 · C3H3NS2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5685-05-2
- Molecular Formula
- C3H3NS2
- Molecular Mass
- 117.20 g/mol
Identifiers
CAS Registry Number
5685-05-2
SMILES
Sc1nccs1
InChI Key
OCVLSHAVSIYKLI-UHFFFAOYSA-N
InChI
InChI=1S/C3H3NS2/c5-3-4-1-2-6-3/h1-2H,(H,4,5)
Names and Synonyms
- 2-Mercaptothiazole Synonym
- 2(3H)-Thiazolethione Synonym
- 4-Thiazoline-2-thione Synonym
- 2-Thiazolethiol Synonym
- 2-Mercaptothiazole Synonym
- 2-Mercapto-1,3-thiazole Synonym
- Thiazoline-2-thione Synonym
- Δ4-Thiazoline-2-thione Synonym
- NSC 24294 Synonym
- NSC 41217 Synonym
- 1,3-Thiazole-2-thiol Synonym
- 2-Thiothiazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 117.20 g/mol | CAS Common Chemistry |
| 117.19799999999998 g/mol | RDKit | |
| 117.198 g/mol | RDKit | |
| Canonical SMILES | S=C1SC=CN1 | CAS Common Chemistry |
| InChI | InChI=1S/C3H3NS2/c5-3-4-1-2-6-3/h1-2H,(H,4,5) | CAS Common Chemistry |
| InChI Key | InChIKey=OCVLSHAVSIYKLI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 80 °C @ Solvent: Water | CAS Common Chemistry |
| Name | 2-Mercaptothiazole | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.89 Ų | RDKit |
| 12.36 Ų | chempirical lib | |
| LogP | 1.4318 | RDKit |
| Molar Refractivity | 29.365999999999996 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 116.970691096 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 = 117.20 g/mol. Edit any field — others recompute live.
