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Molecule
(±)-Homocysteic Acid
CAS: 504-33-6 · C4H9NO5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 504-33-6
- Molecular Formula
- C4H9NO5S
- Molecular Mass
- 183.19 g/mol
Identifiers
CAS Registry Number
504-33-6
SMILES
NC(CCS(=O)(=O)O)C(=O)O
InChI Key
VBOQYPQEPHKASR-UHFFFAOYSA-N
InChI
InChI=1S/C4H9NO5S/c5-3(4(6)7)1-2-11(8,9)10/h3H,1-2,5H2,(H,6,7)(H,8,9,10)
Names and Synonyms
- (±)-Homocysteic Acid Synonym
- Butanoic acid, 2-amino-4-sulfo- Synonym
- Butyric acid, 2-amino-4-sulfo-, DL- Synonym
- Butanoic acid, 2-amino-4-sulfo-, (±)- Synonym
- 2-Amino-4-sulfobutanoic acid Synonym
- DL-Homocysteic acid Synonym
- (±)-Homocysteic acid Synonym
- dl-Homocysteic acid Synonym
- Homocysteic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 183.19 g/mol | CAS Common Chemistry |
| 183.185 g/mol | RDKit | |
| 183.178 g/mol | chempirical lib | |
| Density | 1.71 g/cm³ | CAS Common Chemistry |
| 1.709 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=C(O)C(N)CCS(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C4H9NO5S/c5-3(4(6)7)1-2-11(8,9)10/h3H,1-2,5H2,(H,6,7)(H,8,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=VBOQYPQEPHKASR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 261-262 °C (decomp) | CAS Common Chemistry |
| Name | (±)-Homocysteic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 117.69000000000001 Ų | RDKit |
| 117.69 Ų | RDKit | |
| LogP | -1.3237999999999996 | RDKit |
| -1.3238 | RDKit | |
| Molar Refractivity | 36.6438 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 183.020143388 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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Quick conversion
MW = 183.19 g/mol; density = 1.710 g/mL. Edit any field — others recompute live.
