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Farnesylthiosalicylic Acid
CAS: 162520-00-5 | C22H30O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
162520-00-5
Molecular Formula:
C22H30O2S
Molecular Mass:
358.55 g/mol
Names and Synonyms:
Farnesylthiosalicylic Acid
Benzoic acid, 2-[[(2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrien-1-yl]thio]-
Benzoic acid, 2-[(3,7,11-trimethyl-2,6,10-dodecatrienyl)thio]-, (E,E)-
Benzoic acid, 2-[[(2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrienyl]thio]-
2-[[(2E,6E)-3,7,11-Trimethyl-2,6,10-dodecatrien-1-yl]thio]benzoic acid
S-Farnesylthiosalicylic acid
FTS
Salirasib
Farnesylthiosalicylic acid
Identifiers:
SMILES:
CC(C)=CCC/C(C)=C/CC/C(C)=C/CSc1ccccc1C(=O)O
InChI:
InChI=1S/C22H30O2S/c1-17(2)9-7-10-18(3)11-8-12-19(4)15-16-25-21-14-6-5-13-20(21)22(23)24/h5-6,9,11,13-15H,7-8,10,12,16H2,1-4H3,(H,23,24)/b18-11+,19-15+
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 | 358.55 g/mol | CAS Common Chemistry |
| 358.547 g/mol | RDKit | |
| 358.19665119999996 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=CC=CC1SCC=C(C)CCC=C(C)CCC=C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C22H30O2S/c1-17(2)9-7-10-18(3)11-8-12-19(4)15-16-25-21-14-6-5-13-20(21)22(23)24/h5-6,9,11,13-15H,7-8,10,12,16H2,1-4H3,(H,23,24)/b18-11+,19-15+ | CAS Common Chemistry |
| InChI Key | InChIKey=WUILNKCFCLNXOK-CFBAGHHKSA-N | CAS Common Chemistry |
| Name | Farnesylthiosalicylic acid | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 6.896100000000007 | RDKit |
| Molar Refractivity | 109.53830000000008 | RDKit |
