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Molecule
Methyl 3-Amino-4,5-Dihydro-4-Methyl-2-Thiophenecarboxylate
CAS: 125089-02-3 · C7H11NO2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 125089-02-3
- Molecular Formula
- C7H11NO2S
- Molecular Mass
- 173.24 g/mol
Identifiers
CAS Registry Number
125089-02-3
SMILES
COC(=O)C1=C(N)C(C)CS1
InChI Key
KHUBACFPTYUTGI-UHFFFAOYSA-N
InChI
InChI=1S/C7H11NO2S/c1-4-3-11-6(5(4)8)7(9)10-2/h4H,3,8H2,1-2H3
Names and Synonyms
- Methyl 3-Amino-4,5-Dihydro-4-Methyl-2-Thiophenecarboxylate Systematic Name
- Methyl 3-amino-4,5-dihydro-4-methyl-2-thiophenecarboxylate Synonym
- 3-Amino-2-carbomethoxy-4-methyl-4,5-dihydrothiophene Synonym
- 3-Amino-4,5-dihydro-4-methyl-2-Thiophenecarboxylic acid methyl ester Synonym
- 2-Thiophenecarboxylic acid, 3-amino-4,5-dihydro-4-methyl-, methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 173.24 g/mol | CAS Common Chemistry |
| 173.237 g/mol | RDKit | |
| 173.23 g/mol | chempirical lib | |
| 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 |
| 0.7126 | RDKit | |
| Molar Refractivity | 44.85140000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5714 | RDKit |
| 0.57 | chempirical lib | |
| Exact Mass | 173.051049592 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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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 173.24 g/mol. Edit any field — others recompute live.
