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Molecule
Homocysteine
CAS: 454-29-5 · C4H9NO2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 454-29-5
- Molecular Formula
- C4H9NO2S
- Molecular Mass
- 135.19 g/mol
Identifiers
CAS Registry Number
454-29-5
SMILES
NC(CCS)C(=O)O
InChI Key
FFFHZYDWPBMWHY-UHFFFAOYSA-N
InChI
InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)
Names and Synonyms
- Homocysteine Common Name
- Homocysteine Synonym
- Butyric acid, 2-amino-4-mercapto-, DL- Synonym
- DL-Homocysteine Synonym
- (±)-Homocysteine Synonym
- NSC 206252 Synonym
- 2-Amino-4-sulfanylbutanoic acid Synonym
- 2-Amino-4-mercaptobutyric acid Synonym
- 2-Amino-4-mercaptobutanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 135.19 g/mol | CAS Common Chemistry |
| 135.188 g/mol | RDKit | |
| 135.181 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Homocysteine | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(N)CCS | CAS Common Chemistry |
| InChI | InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=FFFHZYDWPBMWHY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | (±)-Homocysteine | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
| 63.32 Ų | RDKit | |
| LogP | -0.28180000000000033 | RDKit |
| -0.2818 | RDKit | |
| Molar Refractivity | 34.081199999999995 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 135.035399528 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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.
External Resources
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MW = 135.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H9NO2S.
