2-[dimethyl(oxo)-λ6-sulfanylidene]-1-(3-fluoro-4-methylphenyl)ethanone

C11H13FO2S — CID 162412913

IUPAC2-[dimethyl(oxo)-λ6-sulfanylidene]-1-(3-fluoro-4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)C=S(C)(C)=O)cc1F
InChIInChI=1S/C11H13FO2S/c1-8-4-5-9(6-10(8)12)11(13)7-15(2,3)14/h4-7H,1-3H3
InChIKeyOYJZSGLLMXUZJS-UHFFFAOYSA-N
MW228.29 g/mol
LogP1.66
Rot. Bonds2

About 2-[dimethyl(oxo)-λ6-sulfanylidene]-1-(3-fluoro-4-methylphenyl)ethanone

2-[dimethyl(oxo)-λ6-sulfanylidene]-1-(3-fluoro-4-methylphenyl)ethanone (PubChem CID 162412913) has the molecular formula C11H13FO2S and a molecular weight of 228.29 g/mol. Its IUPAC name is 2-[dimethyl(oxo)-λ6-sulfanylidene]-1-(3-fluoro-4-methylphenyl)ethanone.

Molecular Properties

Compound Name2-[dimethyl(oxo)-λ6-sulfanylidene]-1-(3-fluoro-4-methylphenyl)ethanone
PubChem CID162412913
Molecular FormulaC11H13FO2S
Molecular Weight228.29 g/mol
Exact Mass228.06
IUPAC Name2-[dimethyl(oxo)-λ6-sulfanylidene]-1-(3-fluoro-4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)C=S(C)(C)=O)cc1F
InChIInChI=1S/C11H13FO2S/c1-8-4-5-9(6-10(8)12)11(13)7-15(2,3)14/h4-7H,1-3H3
InChIKeyOYJZSGLLMXUZJS-UHFFFAOYSA-N
XLogP1.66
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Related Compounds

3-ethyl-1-(3-fluoro-4-methylphenyl)pent-2-en-1-one
CID 107128469
2,2,2-trifluoro-1-(3-fluoro-4-methylphenyl)ethanone
CID 2759044
3-fluoro-4-methyl-N-oxobenzamide
CID 126760596
(E)-2,3-bis(3-fluoro-4-methylphenyl)but-2-enediamide
CID 71246699
(3-fluoro-4-methylphenyl)-(2,4,6-trimethylphenyl)methanone
CID 43337574
2-ethyl-1-(3-fluoro-4-methylphenyl)-2-hydroxybutan-1-one
CID 107128454
(Z)-3-ethoxycarbonyl-4-(3-fluoro-4-methylphenyl)-4-(4-methylsulfonylphenyl)but-3-enoic acid
CID 21262957
3,3,3-trifluoro-1-(3-fluoro-4-methylphenyl)-2-(trifluoromethyl)propan-1-one
CID 107129942
(2,5-dimethylphenyl)-(3-fluoro-4-methylphenyl)methanone
CID 43337276
(3-chloro-4-fluorophenyl)-(3-fluoro-4-methylphenyl)methanone
CID 113254895
4-amino-1-(3-fluoro-4-methylphenyl)pentan-1-one
CID 107129738
1-(3-fluoro-4-methylphenyl)ethenamine
CID 129060192

Frequently Asked Questions

What is the IUPAC name of 2-[dimethyl(oxo)-λ6-sulfanylidene]-1-(3-fluoro-4-methylphenyl)ethanone?
The IUPAC name of 2-[dimethyl(oxo)-λ6-sulfanylidene]-1-(3-fluoro-4-methylphenyl)ethanone (CID 162412913) is 2-[dimethyl(oxo)-λ6-sulfanylidene]-1-(3-fluoro-4-methylphenyl)ethanone.
What is the SMILES notation for 2-[dimethyl(oxo)-λ6-sulfanylidene]-1-(3-fluoro-4-methylphenyl)ethanone?
The canonical SMILES for 2-[dimethyl(oxo)-λ6-sulfanylidene]-1-(3-fluoro-4-methylphenyl)ethanone is Cc1ccc(C(=O)C=S(C)(C)=O)cc1F.
What is the InChIKey of 2-[dimethyl(oxo)-λ6-sulfanylidene]-1-(3-fluoro-4-methylphenyl)ethanone?
The InChIKey is OYJZSGLLMXUZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FO2S/c1-8-4-5-9(6-10(8)12)11(13)7-15(2,3)14/h4-7H,1-3H3.
What are the key properties of 2-[dimethyl(oxo)-λ6-sulfanylidene]-1-(3-fluoro-4-methylphenyl)ethanone?
2-[dimethyl(oxo)-λ6-sulfanylidene]-1-(3-fluoro-4-methylphenyl)ethanone has a molecular weight of 228.29 g/mol, XLogP of 1.66, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[dimethyl(oxo)-λ6-sulfanylidene]-1-(3-fluoro-4-methylphenyl)ethanone is sourced from PubChem (CID 162412913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).