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Molecule
2-Iminothiolane Hydrochloride
CAS: 4781-83-3 · C4H8ClNS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4781-83-3
- Molecular Formula
- C4H8ClNS
- Molecular Mass
- 137.64 g/mol
Identifiers
CAS Registry Number
4781-83-3
SMILES
Cl.N=C1CCCS1
InChI Key
ATGUDZODTABURZ-UHFFFAOYSA-N
InChI
InChI=1S/C4H7NS.ClH/c5-4-2-1-3-6-4;/h5H,1-3H2;1H
Names and Synonyms
- 2-Iminothiolane Hydrochloride Synonym
- 2(3H)-Thiophenimine, dihydro-, hydrochloride (1:1) Synonym
- 2(3H)-Thiophenimine, dihydro-, hydrochloride Synonym
- 2-Iminothiolane hydrochloride Synonym
- Traut's reagent Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 137.64 g/mol | CAS Common Chemistry |
| 137.63500000000002 g/mol | RDKit | |
| 137.635 g/mol | RDKit | |
| 137.625 g/mol | chempirical lib | |
| 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 |
| 1.9125 | RDKit | |
| Molar Refractivity | 36.666700000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 137.006597936 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 137.64 g/mol. Edit any field — others recompute live.
