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Molecule
Homocysteine Thiolactone Hydrochloride
CAS: 6038-19-3 · C4H8ClNOS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6038-19-3
- Molecular Formula
- C4H8ClNOS
- Molecular Mass
- 153.63 g/mol
Identifiers
CAS Registry Number
6038-19-3
SMILES
Cl.NC1CCSC1=O
InChI Key
ZSEGSUBKDDEALH-UHFFFAOYSA-N
InChI
InChI=1S/C4H7NOS.ClH/c5-3-1-2-7-4(3)6;/h3H,1-2,5H2;1H
Names and Synonyms
- Homocysteine Thiolactone Hydrochloride Synonym
- 2(3H)-Thiophenone, 3-aminodihydro-, hydrochloride (1:1) Synonym
- 2(3H)-Thiophenone, 3-aminodihydro-, hydrochloride, (±)- Synonym
- 2(3H)-Thiophenone, 3-aminodihydro-, hydrochloride Synonym
- DL-Homocysteine thiolactone hydrochloride Synonym
- Homocysteine thiolactone hydrochloride Synonym
- HCTL hydrochloride Synonym
- ADT Synonym
- NSC 22879 Synonym
- 3-Aminodihydrothiophen-2(3H)-one hydrochloride Synonym
- 2-Oxothiolan-3-aminium chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 153.63 g/mol | CAS Common Chemistry |
| 153.634 g/mol | RDKit | |
| 153.624 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C1SCCC1N | CAS Common Chemistry |
| InChI | InChI=1S/C4H7NOS.ClH/c5-3-1-2-7-4(3)6;/h3H,1-2,5H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=ZSEGSUBKDDEALH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 200 °C (decomp) @ Solvent: Ethanol | CAS Common Chemistry |
| Name | Homocysteine thiolactone hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.09 Ų | RDKit |
| LogP | 0.399 | RDKit |
| Molar Refractivity | 37.30540000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 153.001512556 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| 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.
External Resources
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MW = 153.63 g/mol. Edit any field — others recompute live.
