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Homocysteine Thiolactone Hydrochloride
CAS: 6038-19-3 | C4H8ClNOS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6038-19-3
Molecular Formula:
C4H8ClNOS
Molecular Weight:
153.634 g/mol
Names and Synonyms:
Homocysteine Thiolactone Hydrochloride
2(3H)-Thiophenone, 3-aminodihydro-, hydrochloride (1:1)
2(3H)-Thiophenone, 3-aminodihydro-, hydrochloride, (±)-
2(3H)-Thiophenone, 3-aminodihydro-, hydrochloride
DL-Homocysteine thiolactone hydrochloride
Homocysteine thiolactone hydrochloride
HCTL hydrochloride
ADT
NSC 22879
3-Aminodihydrothiophen-2(3H)-one hydrochloride
2-Oxothiolan-3-aminium chloride
Identifiers:
SMILES:
Cl.NC1CCSC1=O
InChI:
InChI=1S/C4H7NOS.ClH/c5-3-1-2-7-4(3)6;/h3H,1-2,5H2;1H
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
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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 |
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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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 153.634 g/mol | RDKit |
| Exact | Exact Molecular Weight | 153.001512556 g/mol | RDKit |
| Heavy | Heavy Atom Count | 8 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit | |
| Rotatable | Rotatable Bonds | 0 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 43.09 Ų | RDKit |
| Physical Properties | LogP | 0.399 | RDKit |
| molecular_mass | 153.63 g/mol | Legacy Database | |
| cas-canonical-smile | Cl.O=C1SCCC1N | Legacy Database | |
| cas-inchi | InChI=1S/C4H7NOS.ClH/c5-3-1-2-7-4(3)6;/h3H,1-2,5H2;1H | Legacy Database | |
| cas-inchi-key | InChIKey=ZSEGSUBKDDEALH-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 200 °C (decomp) @ Solvent: Ethanol | Legacy Database | |
| cas-name | Homocysteine thiolactone hydrochloride | Legacy Database | |
| Molar | Molar Refractivity | 37.30540000000001 | RDKit |
