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Molecule
Α-[(Acetylthio)Methyl]-4-Methyl-Γ-Oxobenzenebutanoic Acid
CAS: 101973-77-7 · C14H16O4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 101973-77-7
- Molecular Formula
- C14H16O4S
- Molecular Mass
- 280.34 g/mol
Identifiers
CAS Registry Number
101973-77-7
SMILES
CC(=O)SCC(CC(=O)c1ccc(C)cc1)C(=O)O
InChI Key
YRSSFEUQNAXQMX-UHFFFAOYSA-N
InChI
InChI=1S/C14H16O4S/c1-9-3-5-11(6-4-9)13(16)7-12(14(17)18)8-19-10(2)15/h3-6,12H,7-8H2,1-2H3,(H,17,18)
Names and Synonyms
- Α-[(Acetylthio)Methyl]-4-Methyl-Γ-Oxobenzenebutanoic Acid Common Name
- Benzenebutanoic acid, α-[(acetylthio)methyl]-4-methyl-γ-oxo- Synonym
- α-[(Acetylthio)methyl]-4-methyl-γ-oxobenzenebutanoic acid Synonym
- KE 298 Synonym
- Esonarimod Synonym
- 2-Acetylthiomethyl-3-(4-methylbenzoyl)propionic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 280.34 g/mol | CAS Common Chemistry |
| 280.345 g/mol | RDKit | |
| 280.338 g/mol | chempirical lib | |
| Canonical SMILES | O=C(SCC(C(=O)O)CC(=O)C1=CC=C(C=C1)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H16O4S/c1-9-3-5-11(6-4-9)13(16)7-12(14(17)18)8-19-10(2)15/h3-6,12H,7-8H2,1-2H3,(H,17,18) | CAS Common Chemistry |
| InChI Key | InChIKey=YRSSFEUQNAXQMX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 97 °C | CAS Common Chemistry |
| Name | α-[(Acetylthio)methyl]-4-methyl-γ-oxobenzenebutanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 71.44 Ų | RDKit |
| LogP | 2.5483200000000004 | RDKit |
| 2.5483 | RDKit | |
| Molar Refractivity | 74.39130000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3571 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 280.076929992 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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.
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MW = 280.34 g/mol. Edit any field — others recompute live.
