Back to Search
Methyl 3-Amino-4,5-Dihydro-4-Methyl-2-Thiophenecarboxylate
CAS: 125089-02-3 | C7H11NO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
125089-02-3
Molecular Formula:
C7H11NO2S
Molecular Mass:
173.24 g/mol
Names and Synonyms:
Methyl 3-Amino-4,5-Dihydro-4-Methyl-2-Thiophenecarboxylate
Methyl 3-amino-4,5-dihydro-4-methyl-2-thiophenecarboxylate
3-Amino-2-carbomethoxy-4-methyl-4,5-dihydrothiophene
3-Amino-4,5-dihydro-4-methyl-2-Thiophenecarboxylic acid methyl ester
2-Thiophenecarboxylic acid, 3-amino-4,5-dihydro-4-methyl-, methyl ester
Identifiers:
SMILES:
COC(=O)C1=C(N)C(C)CS1
InChI:
InChI=1S/C7H11NO2S/c1-4-3-11-6(5(4)8)7(9)10-2/h4H,3,8H2,1-2H3
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 | 173.24 g/mol | CAS Common Chemistry |
| 173.237 g/mol | RDKit | |
| 173.051049592 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C=1SCC(C1N)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H11NO2S/c1-4-3-11-6(5(4)8)7(9)10-2/h4H,3,8H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KHUBACFPTYUTGI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methyl 3-amino-4,5-dihydro-4-methyl-2-thiophenecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.32 Ų | RDKit |
| LogP | 0.7125999999999999 | RDKit |
| Molar Refractivity | 44.85140000000001 | RDKit |
