2-[(3-bromo-4-fluorophenyl)methylidene]-1-oxothiolan-3-one

C11H8BrFO2S — CID 57194305

IUPAC2-[(3-bromo-4-fluorophenyl)methylidene]-1-oxothiolan-3-one
SMILESO=C1CCS(=O)C1=Cc1ccc(F)c(Br)c1
InChIInChI=1S/C11H8BrFO2S/c12-8-5-7(1-2-9(8)13)6-11-10(14)3-4-16(11)15/h1-2,5-6H,3-4H2
InChIKeyILARWDBKSWKRLC-UHFFFAOYSA-N
MW303.15 g/mol
LogP2.65
Rot. Bonds1

About 2-[(3-bromo-4-fluorophenyl)methylidene]-1-oxothiolan-3-one

2-[(3-bromo-4-fluorophenyl)methylidene]-1-oxothiolan-3-one (PubChem CID 57194305) has the molecular formula C11H8BrFO2S and a molecular weight of 303.15 g/mol. Its IUPAC name is 2-[(3-bromo-4-fluorophenyl)methylidene]-1-oxothiolan-3-one.

Molecular Properties

Compound Name2-[(3-bromo-4-fluorophenyl)methylidene]-1-oxothiolan-3-one
PubChem CID57194305
Molecular FormulaC11H8BrFO2S
Molecular Weight303.15 g/mol
Exact Mass301.94
IUPAC Name2-[(3-bromo-4-fluorophenyl)methylidene]-1-oxothiolan-3-one
SMILESO=C1CCS(=O)C1=Cc1ccc(F)c(Br)c1
InChIInChI=1S/C11H8BrFO2S/c12-8-5-7(1-2-9(8)13)6-11-10(14)3-4-16(11)15/h1-2,5-6H,3-4H2
InChIKeyILARWDBKSWKRLC-UHFFFAOYSA-N
XLogP2.65
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.15
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-fluorophenyl)methylidene]-1-oxothiolan-3-one?
The IUPAC name of 2-[(3-bromo-4-fluorophenyl)methylidene]-1-oxothiolan-3-one (CID 57194305) is 2-[(3-bromo-4-fluorophenyl)methylidene]-1-oxothiolan-3-one.
What is the SMILES notation for 2-[(3-bromo-4-fluorophenyl)methylidene]-1-oxothiolan-3-one?
The canonical SMILES for 2-[(3-bromo-4-fluorophenyl)methylidene]-1-oxothiolan-3-one is O=C1CCS(=O)C1=Cc1ccc(F)c(Br)c1.
What is the InChIKey of 2-[(3-bromo-4-fluorophenyl)methylidene]-1-oxothiolan-3-one?
The InChIKey is ILARWDBKSWKRLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrFO2S/c12-8-5-7(1-2-9(8)13)6-11-10(14)3-4-16(11)15/h1-2,5-6H,3-4H2.
What are the key properties of 2-[(3-bromo-4-fluorophenyl)methylidene]-1-oxothiolan-3-one?
2-[(3-bromo-4-fluorophenyl)methylidene]-1-oxothiolan-3-one has a molecular weight of 303.15 g/mol, XLogP of 2.65, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-fluorophenyl)methylidene]-1-oxothiolan-3-one is sourced from PubChem (CID 57194305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).