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Molecule
Α-Amino-2-Thiopheneacetic Acid
CAS: 21124-40-3 · C6H7NO2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 21124-40-3
- Molecular Formula
- C6H7NO2S
- Molecular Mass
- 157.19 g/mol
Identifiers
CAS Registry Number
21124-40-3
SMILES
NC(C(=O)O)c1cccs1
InChI Key
XLMSKXASROPJNG-UHFFFAOYSA-N
InChI
InChI=1S/C6H7NO2S/c7-5(6(8)9)4-2-1-3-10-4/h1-3,5H,7H2,(H,8,9)
Names and Synonyms
- Α-Amino-2-Thiopheneacetic Acid Synonym
- 2-Thiopheneacetic acid, α-amino- Synonym
- 2-Thiopheneacetic acid, α-amino-, DL- Synonym
- 2-Thiopheneacetic acid, α-amino-, (±)- Synonym
- α-Amino-2-thiopheneacetic acid Synonym
- DL-2-Amino-2-thien-2-ylacetic acid Synonym
- DL-2-Thienylglycine Synonym
- α-Amino-2-thienylacetic acid Synonym
- 2-Amino-2-(2-Thienyl)acetic acid Synonym
- DL-α-Amino-2-thiopheneacetic acid Synonym
- DL-α-Amino-2-thienylacetic acid Synonym
- 2-Amino-2-(thiophen-2-yl)acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 157.19 g/mol | CAS Common Chemistry |
| 157.19399999999996 g/mol | RDKit | |
| 157.194 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N)C=1SC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H7NO2S/c7-5(6(8)9)4-2-1-3-10-4/h1-3,5H,7H2,(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=XLMSKXASROPJNG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 233-236 °C | CAS Common Chemistry |
| Name | α-Amino-2-thiopheneacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
| 63.32 Ų | RDKit | |
| LogP | 0.8325 | RDKit |
| Molar Refractivity | 38.88320000000001 cm³/mol | RDKit |
| Formal Charge | 0 | RDKit |
| Ring Count | 1 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| Exact Mass | 157.019749464 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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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 = 157.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H7NO2S.
