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Molecule
2-Thiazolidinethione
CAS: 96-53-7 · C3H5NS2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 96-53-7
- Molecular Formula
- C3H5NS2
- Molecular Mass
- 119.21 g/mol
Identifiers
CAS Registry Number
96-53-7
SMILES
SC1=NCCS1
InChI Key
WGJCBBASTRWVJL-UHFFFAOYSA-N
InChI
InChI=1S/C3H5NS2/c5-3-4-1-2-6-3/h1-2H2,(H,4,5)
Names and Synonyms
- 2-Thiazolidinethione Systematic Name
- 2-Thiazolidinethione Synonym
- 2-Thiazoline-2-thiol Synonym
- 2-Mercaptothiazoline Synonym
- 2-Mercapto-2-thiazoline Synonym
- 2-Thiothiazolidone Synonym
- Metabasal Synonym
- Thyroidan Synonym
- 2-Mercapto-Δ2-thiazoline Synonym
- 4,5-Dihydro-2-mercaptothiazole Synonym
- Tetrahydrothiazole-2-thione Synonym
- Δ2-Thiazoline-2-thiol Synonym
- 2-Mercapto-4,5-dihydrothiazole Synonym
- Sancelent 2MT Synonym
- WR 305 Synonym
- 1,3-Thiazolidine-2-thione Synonym
- 4,5-Dihydrothiazole-2-thiol Synonym
- 1,3-Thiazolidin-2-thione Synonym
- NSC 680 Synonym
- 5-Isothiazolidinethione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 119.21 g/mol | CAS Common Chemistry |
| 119.214 g/mol | RDKit | |
| 119.2 g/mol | chempirical lib | |
| Canonical SMILES | S=C1SCCN1 | CAS Common Chemistry |
| InChI | InChI=1S/C3H5NS2/c5-3-4-1-2-6-3/h1-2H2,(H,4,5) | CAS Common Chemistry |
| InChI Key | InChIKey=WGJCBBASTRWVJL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 120-125 °C @ Solvent: Water | CAS Common Chemistry |
| Name | 2-Thiazolidinethione | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 12.36 Ų | RDKit |
| LogP | 1.019 | RDKit |
| Molar Refractivity | 33.746 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 118.98634116 g/mol | RDKit |
| Boiling Point | 176-178 °C @ 0.25 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 119.21 g/mol. Edit any field — others recompute live.
