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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 Weight:
119.214 g/mol
Names and Synonyms:
2-Thiazolidinethione
5-Isothiazolidinethione
NSC 680
1,3-Thiazolidin-2-thione
4,5-Dihydrothiazole-2-thiol
1,3-Thiazolidine-2-thione
WR 305
Sancelent 2MT
2-Mercapto-4,5-dihydrothiazole
Δ2-Thiazoline-2-thiol
Tetrahydrothiazole-2-thione
4,5-Dihydro-2-mercaptothiazole
2-Mercapto-Δ2-thiazoline
Thyroidan
Metabasal
2-Thiothiazolidone
2-Mercapto-2-thiazoline
2-Mercaptothiazoline
2-Thiazoline-2-thiol
2-Thiazolidinethione
Identifiers:
SMILES:
SC1=NCCS1
InChI:
InChI=1S/C3H5NS2/c5-3-4-1-2-6-3/h1-2H2,(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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 119.214 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 118.98634116 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 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 | 12.36 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.019 | RDKit |
| cas-canonical-smile | S=C1SCCN1 None | Legacy Database |
| molecular_mass | 119.21 g/mol | Legacy Database |
| cas-boiling-point | 176-178 °C @ Press: 0.25 Torr None | Legacy Database |
| cas-inchi | InChI=1S/C3H5NS2/c5-3-4-1-2-6-3/h1-2H2,(H,4,5) None | Legacy Database |
| cas-inchi-key | InChIKey=WGJCBBASTRWVJL-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 120-125 °C @ Solvent: Water None | Legacy Database |
| cas-name | 2-Thiazolidinethione None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 33.746 | RDKit |
