4-[(3-bromo-4-fluorophenyl)methyl]thiolan-3-one

C11H10BrFOS — CID 83196900

IUPAC4-[(3-bromo-4-fluorophenyl)methyl]thiolan-3-one
SMILESO=C1CSCC1Cc1ccc(F)c(Br)c1
InChIInChI=1S/C11H10BrFOS/c12-9-4-7(1-2-10(9)13)3-8-5-15-6-11(8)14/h1-2,4,8H,3,5-6H2
InChIKeyBAQVXXJQGXDKLS-UHFFFAOYSA-N
MW289.17 g/mol
LogP3.06
Rot. Bonds2

About 4-[(3-bromo-4-fluorophenyl)methyl]thiolan-3-one

4-[(3-bromo-4-fluorophenyl)methyl]thiolan-3-one (PubChem CID 83196900) has the molecular formula C11H10BrFOS and a molecular weight of 289.17 g/mol. Its IUPAC name is 4-[(3-bromo-4-fluorophenyl)methyl]thiolan-3-one.

Molecular Properties

Compound Name4-[(3-bromo-4-fluorophenyl)methyl]thiolan-3-one
PubChem CID83196900
Molecular FormulaC11H10BrFOS
Molecular Weight289.17 g/mol
Exact Mass287.96
IUPAC Name4-[(3-bromo-4-fluorophenyl)methyl]thiolan-3-one
SMILESO=C1CSCC1Cc1ccc(F)c(Br)c1
InChIInChI=1S/C11H10BrFOS/c12-9-4-7(1-2-10(9)13)3-8-5-15-6-11(8)14/h1-2,4,8H,3,5-6H2
InChIKeyBAQVXXJQGXDKLS-UHFFFAOYSA-N
XLogP3.06
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.17
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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6-[(3-bromo-4-fluorophenyl)methyl]piperidine-2-carboxylic acid
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3-(3-bromo-4-fluorophenyl)-2,2-dimethylpropanal
CID 130631347
1-[(3-bromo-4-fluorophenyl)methyl]-3-methylpyrrolidine-2,5-dione
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CID 79963811

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-4-fluorophenyl)methyl]thiolan-3-one?
The IUPAC name of 4-[(3-bromo-4-fluorophenyl)methyl]thiolan-3-one (CID 83196900) is 4-[(3-bromo-4-fluorophenyl)methyl]thiolan-3-one.
What is the SMILES notation for 4-[(3-bromo-4-fluorophenyl)methyl]thiolan-3-one?
The canonical SMILES for 4-[(3-bromo-4-fluorophenyl)methyl]thiolan-3-one is O=C1CSCC1Cc1ccc(F)c(Br)c1.
What is the InChIKey of 4-[(3-bromo-4-fluorophenyl)methyl]thiolan-3-one?
The InChIKey is BAQVXXJQGXDKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrFOS/c12-9-4-7(1-2-10(9)13)3-8-5-15-6-11(8)14/h1-2,4,8H,3,5-6H2.
What are the key properties of 4-[(3-bromo-4-fluorophenyl)methyl]thiolan-3-one?
4-[(3-bromo-4-fluorophenyl)methyl]thiolan-3-one has a molecular weight of 289.17 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-4-fluorophenyl)methyl]thiolan-3-one is sourced from PubChem (CID 83196900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).