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Molecule
4-Amino-5-(Ethylthio)-2-Methoxybenzoic Acid
CAS: 71675-86-0 · C10H13NO3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 71675-86-0
- Molecular Formula
- C10H13NO3S
- Molecular Mass
- 227.29 g/mol
Identifiers
CAS Registry Number
71675-86-0
SMILES
CCSc1cc(C(=O)O)c(OC)cc1N
InChI Key
BVCKAIGDWABZIE-UHFFFAOYSA-N
InChI
InChI=1S/C10H13NO3S/c1-3-15-9-4-6(10(12)13)8(14-2)5-7(9)11/h4-5H,3,11H2,1-2H3,(H,12,13)
Names and Synonyms
- 4-Amino-5-(Ethylthio)-2-Methoxybenzoic Acid Synonym
- Benzoic acid, 4-amino-5-(ethylthio)-2-methoxy- Synonym
- 4-Amino-5-(ethylthio)-2-methoxybenzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 227.29 g/mol | CAS Common Chemistry |
| 227.28499999999997 g/mol | RDKit | |
| 227.285 g/mol | RDKit | |
| 229.171 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C=1C=C(SCC)C(N)=CC1OC | CAS Common Chemistry |
| InChI | InChI=1S/C10H13NO3S/c1-3-15-9-4-6(10(12)13)8(14-2)5-7(9)11/h4-5H,3,11H2,1-2H3,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=BVCKAIGDWABZIE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Amino-5-(ethylthio)-2-methoxybenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 72.55 Ų | RDKit |
| LogP | 2.0876 | RDKit |
| Molar Refractivity | 60.76370000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 227.061614276 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 227.29 g/mol. Edit any field — others recompute live.
