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(Βs)-Β-Amino-3-Thiophenebutanoic Acid
CAS: 270262-99-2 | C8H11NO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
270262-99-2
Molecular Formula:
C8H11NO2S
Molecular Mass:
185.25 g/mol
Names and Synonyms:
(Βs)-Β-Amino-3-Thiophenebutanoic Acid
3-Thiophenebutanoic acid, β-amino-, (βS)-
(βS)-β-Amino-3-thiophenebutanoic acid
Identifiers:
SMILES:
N[C@H](CC(=O)O)Cc1ccsc1
InChI:
InChI=1S/C8H11NO2S/c9-7(4-8(10)11)3-6-1-2-12-5-6/h1-2,5,7H,3-4,9H2,(H,10,11)/t7-/m0/s1
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 | 185.25 g/mol | CAS Common Chemistry |
| 185.248 g/mol | RDKit | |
| 185.051049592 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC(N)CC1=CSC=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H11NO2S/c9-7(4-8(10)11)3-6-1-2-12-5-6/h1-2,5,7H,3-4,9H2,(H,10,11)/t7-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=AZWUDBISUBOQFK-ZETCQYMHSA-N | CAS Common Chemistry |
| Name | (βS)-β-Amino-3-thiophenebutanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
| LogP | 1.0925999999999996 | RDKit |
| Molar Refractivity | 48.25120000000002 | RDKit |
