2-[dimethyl(oxo)-λ6-sulfanylidene]-1-[4-fluoro-2-(methylamino)phenyl]ethanone

C11H14FNO2S — CID 135056354

IUPAC2-[dimethyl(oxo)-λ6-sulfanylidene]-1-[4-fluoro-2-(methylamino)phenyl]ethanone
SMILESCNc1cc(F)ccc1C(=O)C=S(C)(C)=O
InChIInChI=1S/C11H14FNO2S/c1-13-10-6-8(12)4-5-9(10)11(14)7-16(2,3)15/h4-7,13H,1-3H3
InChIKeyOCQZTWRZHCQNKG-UHFFFAOYSA-N
MW243.30 g/mol
LogP1.40
Rot. Bonds3

About 2-[dimethyl(oxo)-λ6-sulfanylidene]-1-[4-fluoro-2-(methylamino)phenyl]ethanone

2-[dimethyl(oxo)-λ6-sulfanylidene]-1-[4-fluoro-2-(methylamino)phenyl]ethanone (PubChem CID 135056354) has the molecular formula C11H14FNO2S and a molecular weight of 243.30 g/mol. Its IUPAC name is 2-[dimethyl(oxo)-λ6-sulfanylidene]-1-[4-fluoro-2-(methylamino)phenyl]ethanone.

Molecular Properties

Compound Name2-[dimethyl(oxo)-λ6-sulfanylidene]-1-[4-fluoro-2-(methylamino)phenyl]ethanone
PubChem CID135056354
Molecular FormulaC11H14FNO2S
Molecular Weight243.30 g/mol
Exact Mass243.07
IUPAC Name2-[dimethyl(oxo)-λ6-sulfanylidene]-1-[4-fluoro-2-(methylamino)phenyl]ethanone
SMILESCNc1cc(F)ccc1C(=O)C=S(C)(C)=O
InChIInChI=1S/C11H14FNO2S/c1-13-10-6-8(12)4-5-9(10)11(14)7-16(2,3)15/h4-7,13H,1-3H3
InChIKeyOCQZTWRZHCQNKG-UHFFFAOYSA-N
XLogP1.40
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', '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(oxo)-λ6-sulfanylidene]-1-[4-fluoro-2-(methylamino)phenyl]ethanone?
The IUPAC name of 2-[dimethyl(oxo)-λ6-sulfanylidene]-1-[4-fluoro-2-(methylamino)phenyl]ethanone (CID 135056354) is 2-[dimethyl(oxo)-λ6-sulfanylidene]-1-[4-fluoro-2-(methylamino)phenyl]ethanone.
What is the SMILES notation for 2-[dimethyl(oxo)-λ6-sulfanylidene]-1-[4-fluoro-2-(methylamino)phenyl]ethanone?
The canonical SMILES for 2-[dimethyl(oxo)-λ6-sulfanylidene]-1-[4-fluoro-2-(methylamino)phenyl]ethanone is CNc1cc(F)ccc1C(=O)C=S(C)(C)=O.
What is the InChIKey of 2-[dimethyl(oxo)-λ6-sulfanylidene]-1-[4-fluoro-2-(methylamino)phenyl]ethanone?
The InChIKey is OCQZTWRZHCQNKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FNO2S/c1-13-10-6-8(12)4-5-9(10)11(14)7-16(2,3)15/h4-7,13H,1-3H3.
What are the key properties of 2-[dimethyl(oxo)-λ6-sulfanylidene]-1-[4-fluoro-2-(methylamino)phenyl]ethanone?
2-[dimethyl(oxo)-λ6-sulfanylidene]-1-[4-fluoro-2-(methylamino)phenyl]ethanone has a molecular weight of 243.30 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[dimethyl(oxo)-λ6-sulfanylidene]-1-[4-fluoro-2-(methylamino)phenyl]ethanone is sourced from PubChem (CID 135056354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).