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5-Fluoro-2-Methyl-1-[[4-(Methylthio)Phenyl]Methylene]-1H-Indene-3-Acetic Acid
CAS: 32004-67-4 | C20H17FO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 32004-67-4
- Molecular Formula
- C20H17FO2S
- Molecular Mass
- 340.42 g/mol
Identifiers
CAS Registry Number
32004-67-4
SMILES
CSc1ccc(C=C2C(C)=C(CC(=O)O)c3cc(F)ccc32)cc1
InChI Key
LFWHFZJPXXOYNR-UHFFFAOYSA-N
InChI
InChI=1S/C20H17FO2S/c1-12-17(9-13-3-6-15(24-2)7-4-13)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)
Names and Synonyms
- 5-Fluoro-2-Methyl-1-[[4-(Methylthio)Phenyl]Methylene]-1H-Indene-3-Acetic Acid Systematic Name
- 1H-Indene-3-acetic acid, 5-fluoro-2-methyl-1-[[4-(methylthio)phenyl]methylene]- Synonym
- Indene-3-acetic acid, 5-fluoro-2-methyl-1-[p-(methylthio)benzylidene]- Synonym
- 5-Fluoro-2-methyl-1-[[4-(methylthio)phenyl]methylene]-1H-indene-3-acetic acid Synonym
- 5-Fluoro-2-methyl-1-(p-methylthiobenzylidene)-3-indenyl acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 340.42 g/mol | CAS Common Chemistry |
| 340.419 g/mol | RDKit | |
| 342.305 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)CC=1C=2C=C(F)C=CC2C(=CC3=CC=C(SC)C=C3)C1C | CAS Common Chemistry |
| InChI | InChI=1S/C20H17FO2S/c1-12-17(9-13-3-6-15(24-2)7-4-13)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23) | CAS Common Chemistry |
| InChI Key | InChIKey=LFWHFZJPXXOYNR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Fluoro-2-methyl-1-[[4-(methylthio)phenyl]methylene]-1H-indene-3-acetic acid | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 5.350000000000005 | RDKit |
| 5.35 | RDKit | |
| Molar Refractivity | 97.34080000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.15 | RDKit |
| Exact Mass | 340.093329004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
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40
20
0 ppm
| 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.
