Back to Search
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 Weight:
137.63500000000002 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
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
Physical Properties
Property | Value | Source |
---|---|---|
molecular_mass | 137.64 g/mol | Legacy Database |
cas-canonical-smile | Cl.N=C1SCCC1 None | Legacy Database |
cas-inchi | InChI=1S/C4H7NS.ClH/c5-4-2-1-3-6-4;/h5H,1-3H2;1H None | Legacy Database |
cas-inchi-key | InChIKey=ATGUDZODTABURZ-UHFFFAOYSA-N None | Legacy Database |
cas-melting-point | 190-195 °C None | Legacy Database |
cas-name | 2-Iminothiolane hydrochloride None | Legacy Database |
LogP | 1.91247 | RDKit |
Molecular
Property | Value | Source |
---|---|---|
Molecular Weight | 137.63500000000002 g/mol | RDKit |
Exact
Property | Value | Source |
---|---|---|
Exact Molecular Weight | 137.006597936 g/mol | RDKit |
Heavy
Property | Value | Source |
---|---|---|
Heavy Atom Count | 7 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 | 23.85 Ų | RDKit |
Molar
Property | Value | Source |
---|---|---|
Molar Refractivity | 36.666700000000006 | RDKit |