2-(dimethyl-λ4-sulfanylidene)-1-phenyl-2-(trifluoromethylsulfonyl)ethanone

C11H11F3O3S2 — CID 134920449

IUPAC2-(dimethyl-λ4-sulfanylidene)-1-phenyl-2-(trifluoromethylsulfonyl)ethanone
SMILESCS(C)=C(C(=O)c1ccccc1)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H11F3O3S2/c1-18(2)10(19(16,17)11(12,13)14)9(15)8-6-4-3-5-7-8/h3-7H,1-2H3
InChIKeyVTFYBIDDWJOJFF-UHFFFAOYSA-N
MW312.33 g/mol
LogP2.46
Rot. Bonds2

About 2-(dimethyl-λ4-sulfanylidene)-1-phenyl-2-(trifluoromethylsulfonyl)ethanone

2-(dimethyl-λ4-sulfanylidene)-1-phenyl-2-(trifluoromethylsulfonyl)ethanone (PubChem CID 134920449) has the molecular formula C11H11F3O3S2 and a molecular weight of 312.33 g/mol. Its IUPAC name is 2-(dimethyl-λ4-sulfanylidene)-1-phenyl-2-(trifluoromethylsulfonyl)ethanone.

Molecular Properties

Compound Name2-(dimethyl-λ4-sulfanylidene)-1-phenyl-2-(trifluoromethylsulfonyl)ethanone
PubChem CID134920449
Molecular FormulaC11H11F3O3S2
Molecular Weight312.33 g/mol
Exact Mass312.01
IUPAC Name2-(dimethyl-λ4-sulfanylidene)-1-phenyl-2-(trifluoromethylsulfonyl)ethanone
SMILESCS(C)=C(C(=O)c1ccccc1)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H11F3O3S2/c1-18(2)10(19(16,17)11(12,13)14)9(15)8-6-4-3-5-7-8/h3-7H,1-2H3
InChIKeyVTFYBIDDWJOJFF-UHFFFAOYSA-N
XLogP2.46
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethyl-λ4-sulfanylidene)-1-phenyl-2-(trifluoromethylsulfonyl)ethanone?
The IUPAC name of 2-(dimethyl-λ4-sulfanylidene)-1-phenyl-2-(trifluoromethylsulfonyl)ethanone (CID 134920449) is 2-(dimethyl-λ4-sulfanylidene)-1-phenyl-2-(trifluoromethylsulfonyl)ethanone.
What is the SMILES notation for 2-(dimethyl-λ4-sulfanylidene)-1-phenyl-2-(trifluoromethylsulfonyl)ethanone?
The canonical SMILES for 2-(dimethyl-λ4-sulfanylidene)-1-phenyl-2-(trifluoromethylsulfonyl)ethanone is CS(C)=C(C(=O)c1ccccc1)S(=O)(=O)C(F)(F)F.
What is the InChIKey of 2-(dimethyl-λ4-sulfanylidene)-1-phenyl-2-(trifluoromethylsulfonyl)ethanone?
The InChIKey is VTFYBIDDWJOJFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O3S2/c1-18(2)10(19(16,17)11(12,13)14)9(15)8-6-4-3-5-7-8/h3-7H,1-2H3.
What are the key properties of 2-(dimethyl-λ4-sulfanylidene)-1-phenyl-2-(trifluoromethylsulfonyl)ethanone?
2-(dimethyl-λ4-sulfanylidene)-1-phenyl-2-(trifluoromethylsulfonyl)ethanone has a molecular weight of 312.33 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethyl-λ4-sulfanylidene)-1-phenyl-2-(trifluoromethylsulfonyl)ethanone is sourced from PubChem (CID 134920449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).