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Homocysteine
CAS: 454-29-5 | C4H9NO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
454-29-5
Molecular Formula:
C4H9NO2S
Molecular Mass:
135.19 g/mol
Names and Synonyms:
Homocysteine
Homocysteine
Butyric acid, 2-amino-4-mercapto-, DL-
DL-Homocysteine
(±)-Homocysteine
NSC 206252
2-Amino-4-sulfanylbutanoic acid
2-Amino-4-mercaptobutyric acid
2-Amino-4-mercaptobutanoic acid
Identifiers:
SMILES:
NC(CCS)C(=O)O
InChI:
InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 135.19 g/mol | CAS Common Chemistry |
| 135.188 g/mol | RDKit | |
| 135.035399528 g/mol | RDKit | |
| 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 |
| 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 |
| LogP | -0.28180000000000033 | RDKit |
| Molar Refractivity | 34.081199999999995 | RDKit |
