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Molecule
2-Thienylalanine
CAS: 2021-58-1 · C7H9NO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2021-58-1
- Molecular Formula
- C7H9NO2S
- Molecular Mass
- 171.22 g/mol
Identifiers
CAS Registry Number
2021-58-1
SMILES
NC(Cc1cccs1)C(=O)O
InChI Key
WTOFYLAWDLQMBZ-UHFFFAOYSA-N
InChI
InChI=1S/C7H9NO2S/c8-6(7(9)10)4-5-2-1-3-11-5/h1-3,6H,4,8H2,(H,9,10)
Names and Synonyms
- 2-Thienylalanine Synonym
- 2-Thiophenepropanoic acid, α-amino- Synonym
- 2-Thiophenepropionic acid, α-amino-, (±)- Synonym
- 2-Thiophenepropanoic acid, α-amino-, (±)- Synonym
- α-Amino-2-thiophenepropanoic acid Synonym
- β-2-Thienyl-DL-alanine Synonym
- DL-β-Thienylalanine Synonym
- 2-Thiophenealanine Synonym
- β-2-Thienylalanine Synonym
- (±)-α-Amino-2-thiophenepropanoic acid Synonym
- 2-Thienylalanine Synonym
- 2-Amino-3-(2-thienyl)propionic acid Synonym
- DL-(2-Thienyl)alanine Synonym
- NSC 754 Synonym
- DL-3-(2-Thienyl)alanine Synonym
- 3-(2-Thienyl)alanine Synonym
- 2-Amino-3-(thiophen-2-yl)propionic acid Synonym
- 2-Azaniumyl-3-thiophen-2-ylpropanoate Synonym
- 2-Amino-3-(thiophen-2-yl)propanoic acid Synonym
- 2-Amino-3-(thiophen-2-yl)propanoicacid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 171.22 g/mol | CAS Common Chemistry |
| 171.22099999999998 g/mol | RDKit | |
| 171.221 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N)CC=1SC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H9NO2S/c8-6(7(9)10)4-5-2-1-3-11-5/h1-3,6H,4,8H2,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=WTOFYLAWDLQMBZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 274-275 °C | CAS Common Chemistry |
| Name | 2-Thienylalanine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
| 63.32 Ų | RDKit | |
| LogP | 0.7025000000000001 | RDKit |
| 0.7025 | RDKit | |
| 0.75 | chempirical lib | |
| Molar Refractivity | 43.63420000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| Exact Mass | 171.035399528 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 = 171.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H9NO2S.
