1-(3-bromo-4-fluorophenyl)sulfanylpropan-2-one

C9H8BrFOS — CID 66764565

IUPAC1-(3-bromo-4-fluorophenyl)sulfanylpropan-2-one
SMILESCC(=O)CSc1ccc(F)c(Br)c1
InChIInChI=1S/C9H8BrFOS/c1-6(12)5-13-7-2-3-9(11)8(10)4-7/h2-4H,5H2,1H3
InChIKeyCGFFNKGSIBMHEJ-UHFFFAOYSA-N
MW263.13 g/mol
LogP3.27
Rot. Bonds3

About 1-(3-bromo-4-fluorophenyl)sulfanylpropan-2-one

1-(3-bromo-4-fluorophenyl)sulfanylpropan-2-one (PubChem CID 66764565) has the molecular formula C9H8BrFOS and a molecular weight of 263.13 g/mol. Its IUPAC name is 1-(3-bromo-4-fluorophenyl)sulfanylpropan-2-one.

Molecular Properties

Compound Name1-(3-bromo-4-fluorophenyl)sulfanylpropan-2-one
PubChem CID66764565
Molecular FormulaC9H8BrFOS
Molecular Weight263.13 g/mol
Exact Mass261.95
IUPAC Name1-(3-bromo-4-fluorophenyl)sulfanylpropan-2-one
SMILESCC(=O)CSc1ccc(F)c(Br)c1
InChIInChI=1S/C9H8BrFOS/c1-6(12)5-13-7-2-3-9(11)8(10)4-7/h2-4H,5H2,1H3
InChIKeyCGFFNKGSIBMHEJ-UHFFFAOYSA-N
XLogP3.27
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.13
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-fluorophenyl)sulfanylpropan-2-one?
The IUPAC name of 1-(3-bromo-4-fluorophenyl)sulfanylpropan-2-one (CID 66764565) is 1-(3-bromo-4-fluorophenyl)sulfanylpropan-2-one.
What is the SMILES notation for 1-(3-bromo-4-fluorophenyl)sulfanylpropan-2-one?
The canonical SMILES for 1-(3-bromo-4-fluorophenyl)sulfanylpropan-2-one is CC(=O)CSc1ccc(F)c(Br)c1.
What is the InChIKey of 1-(3-bromo-4-fluorophenyl)sulfanylpropan-2-one?
The InChIKey is CGFFNKGSIBMHEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrFOS/c1-6(12)5-13-7-2-3-9(11)8(10)4-7/h2-4H,5H2,1H3.
What are the key properties of 1-(3-bromo-4-fluorophenyl)sulfanylpropan-2-one?
1-(3-bromo-4-fluorophenyl)sulfanylpropan-2-one has a molecular weight of 263.13 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-fluorophenyl)sulfanylpropan-2-one is sourced from PubChem (CID 66764565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).