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2-Iminothiolane Hydrochloride
CAS: 4781-83-3 | C4H8ClNS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4781-83-3
Molecular Formula:
C4H8ClNS
Molecular Mass:
137.64 g/mol
Names and Synonyms:
2-Iminothiolane Hydrochloride
2(3H)-Thiophenimine, dihydro-, hydrochloride (1:1)
2(3H)-Thiophenimine, dihydro-, hydrochloride
2-Iminothiolane hydrochloride
Traut's reagent
Identifiers:
SMILES:
Cl.N=C1CCCS1
InChI:
InChI=1S/C4H7NS.ClH/c5-4-2-1-3-6-4;/h5H,1-3H2;1H
Key Properties
Melting Point
190-195 °C
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 | 137.64 g/mol | CAS Common Chemistry |
| 137.63500000000002 g/mol | RDKit | |
| 137.006597936 g/mol | RDKit | |
| Canonical SMILES | Cl.N=C1SCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H7NS.ClH/c5-4-2-1-3-6-4;/h5H,1-3H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=ATGUDZODTABURZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 190-195 °C | CAS Common Chemistry |
| Name | 2-Iminothiolane hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 23.85 Ų | RDKit |
| LogP | 1.91247 | RDKit |
| Molar Refractivity | 36.666700000000006 | RDKit |
