Back to Search
Α-[(Acetylthio)Methyl]-4-Methyl-Γ-Oxobenzenebutanoic Acid
CAS: 101973-77-7 | C14H16O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
101973-77-7
Molecular Formula:
C14H16O4S
Molecular Mass:
280.34 g/mol
Names and Synonyms:
Α-[(Acetylthio)Methyl]-4-Methyl-Γ-Oxobenzenebutanoic Acid
Benzenebutanoic acid, α-[(acetylthio)methyl]-4-methyl-γ-oxo-
α-[(Acetylthio)methyl]-4-methyl-γ-oxobenzenebutanoic acid
KE 298
Esonarimod
2-Acetylthiomethyl-3-(4-methylbenzoyl)propionic acid
Identifiers:
SMILES:
CC(=O)SCC(CC(=O)c1ccc(C)cc1)C(=O)O
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)
Key Properties
Melting Point
97 °C
CAS Common Chemistry
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 | 280.34 g/mol | CAS Common Chemistry |
| 280.345 g/mol | RDKit | |
| 280.076929992 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 74.39130000000003 | RDKit |
