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Molecule
2-[[[3-(Trifluoromethyl)Phenyl]Methyl]Sulfonyl]Ethanethioamide
CAS: 175276-83-2 · C10H10F3NO2S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 175276-83-2
- Molecular Formula
- C10H10F3NO2S2
- Molecular Mass
- 297.32 g/mol
Identifiers
CAS Registry Number
175276-83-2
SMILES
N=C(S)CS(=O)(=O)Cc1cccc(C(F)(F)F)c1
InChI Key
MUDDTUQATCGWDY-UHFFFAOYSA-N
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)
Names and Synonyms
- 2-[[[3-(Trifluoromethyl)Phenyl]Methyl]Sulfonyl]Ethanethioamide Synonym
- Ethanethioamide, 2-[[[3-(trifluoromethyl)phenyl]methyl]sulfonyl]- Synonym
- 2-[[[3-(Trifluoromethyl)phenyl]methyl]sulfonyl]ethanethioamide Synonym
- 2-[[3-(Trifluoromethyl)benzyl]sulfonyl]ethanethioamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 297.32 g/mol | CAS Common Chemistry |
| 297.323 g/mol | RDKit | |
| 297.309 g/mol | chempirical lib | |
| 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 |
| 2.5273 | RDKit | |
| Molar Refractivity | 65.64750000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 297.01050521999997 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 |
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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.
External Resources
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MW = 297.32 g/mol. Edit any field — others recompute live.
