Back to Search
2-[[[3-(Trifluoromethyl)Phenyl]Methyl]Sulfonyl]Ethanethioamide
CAS: 175276-83-2 | C10H10F3NO2S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
175276-83-2
Molecular Formula:
C10H10F3NO2S2
Molecular Mass:
297.32 g/mol
Names and Synonyms:
2-[[[3-(Trifluoromethyl)Phenyl]Methyl]Sulfonyl]Ethanethioamide
Ethanethioamide, 2-[[[3-(trifluoromethyl)phenyl]methyl]sulfonyl]-
2-[[[3-(Trifluoromethyl)phenyl]methyl]sulfonyl]ethanethioamide
2-[[3-(Trifluoromethyl)benzyl]sulfonyl]ethanethioamide
Identifiers:
SMILES:
N=C(S)CS(=O)(=O)Cc1cccc(C(F)(F)F)c1
InChI:
InChI=1S/C10H10F3NO2S2/c11-10(12,13)8-3-1-2-7(4-8)5-18(15,16)6-9(14)17/h1-4H,5-6H2,(H2,14,17)
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 | 297.32 g/mol | CAS Common Chemistry |
| 297.323 g/mol | RDKit | |
| 297.01050521999997 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(CC(=S)N)CC1=CC=CC(=C1)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C10H10F3NO2S2/c11-10(12,13)8-3-1-2-7(4-8)5-18(15,16)6-9(14)17/h1-4H,5-6H2,(H2,14,17) | CAS Common Chemistry |
| InChI Key | InChIKey=MUDDTUQATCGWDY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-[[[3-(Trifluoromethyl)phenyl]methyl]sulfonyl]ethanethioamide | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 57.99 Ų | RDKit |
| LogP | 2.5272700000000006 | RDKit |
| Molar Refractivity | 65.64750000000001 | RDKit |
