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(Αs)-Α-Aminobenzo[B]Thiophene-3-Propanoic Acid
CAS: 72120-71-9 | C11H11NO2S
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
72120-71-9
Molecular Formula:
C11H11NO2S
Molecular Mass:
221.28 g/mol
Names and Synonyms:
(Αs)-Α-Aminobenzo[B]Thiophene-3-Propanoic Acid
Benzo[b]thiophene-3-propanoic acid, α-amino-, (αS)-
Benzo[b]thiophene-3-propanoic acid, α-amino-, (S)-
(αS)-α-Aminobenzo[b]thiophene-3-propanoic acid
L-Thiotryptophan
(-)-2-Amino(benzo[b]thiophen-3-yl)propionic acid
(2S)-2-Amino-3-(1-benzothiophen-3-yl)propanoic acid
Identifiers:
SMILES:
N[C@@H](Cc1csc2ccccc12)C(=O)O
InChI:
InChI=1S/C11H11NO2S/c12-9(11(13)14)5-7-6-15-10-4-2-1-3-8(7)10/h1-4,6,9H,5,12H2,(H,13,14)/t9-/m0/s1
Key Properties
Melting Point
248-250 °C (decomp)
CAS Common Chemistry
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 | 221.28 g/mol | CAS Common Chemistry |
| 221.281 g/mol | RDKit | |
| 221.051049592 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N)CC1=CSC=2C=CC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C11H11NO2S/c12-9(11(13)14)5-7-6-15-10-4-2-1-3-8(7)10/h1-4,6,9H,5,12H2,(H,13,14)/t9-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GAUUPDQWKHTCAX-VIFPVBQESA-N | CAS Common Chemistry |
| Melting Point | 248-250 °C (decomp) | CAS Common Chemistry |
| Name | (αS)-α-Aminobenzo[b]thiophene-3-propanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
| LogP | 1.8557000000000001 | RDKit |
| Molar Refractivity | 61.140200000000014 | RDKit |
