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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
Names and Synonyms:
2-Thiazolidinethione
2-Thiazolidinethione
2-Thiazoline-2-thiol
2-Mercaptothiazoline
2-Mercapto-2-thiazoline
2-Thiothiazolidone
Metabasal
Thyroidan
2-Mercapto-Δ2-thiazoline
4,5-Dihydro-2-mercaptothiazole
Tetrahydrothiazole-2-thione
Δ2-Thiazoline-2-thiol
2-Mercapto-4,5-dihydrothiazole
Sancelent 2MT
WR 305
1,3-Thiazolidine-2-thione
4,5-Dihydrothiazole-2-thiol
1,3-Thiazolidin-2-thione
NSC 680
5-Isothiazolidinethione
Identifiers:
SMILES:
SC1=NCCS1
InChI:
InChI=1S/C3H5NS2/c5-3-4-1-2-6-3/h1-2H2,(H,4,5)
Key Properties
Boiling Point
176-178 °C @ Press: 0.25 Torr
CAS Common Chemistry
Melting Point
120-125 °C @ Solvent: Water
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 119.21 g/mol | CAS Common Chemistry |
| 119.214 g/mol | RDKit | |
| 118.98634116 g/mol | RDKit | |
| Boiling Point | 176-178 °C @ Press: 0.25 Torr | CAS Common Chemistry |
| 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 | RDKit |
