1-bromo-1-(2-fluoro-5-sulfanylphenyl)propan-2-one

C9H8BrFOS — CID 131170056

IUPAC1-bromo-1-(2-fluoro-5-sulfanylphenyl)propan-2-one
SMILESCC(=O)C(Br)c1cc(S)ccc1F
InChIInChI=1S/C9H8BrFOS/c1-5(12)9(10)7-4-6(13)2-3-8(7)11/h2-4,9,13H,1H3
InChIKeyXMLNFKZDQYEBDT-UHFFFAOYSA-N
MW263.13 g/mol
LogP3.14
Rot. Bonds2

About 1-bromo-1-(2-fluoro-5-sulfanylphenyl)propan-2-one

1-bromo-1-(2-fluoro-5-sulfanylphenyl)propan-2-one (PubChem CID 131170056) has the molecular formula C9H8BrFOS and a molecular weight of 263.13 g/mol. Its IUPAC name is 1-bromo-1-(2-fluoro-5-sulfanylphenyl)propan-2-one.

Molecular Properties

Compound Name1-bromo-1-(2-fluoro-5-sulfanylphenyl)propan-2-one
PubChem CID131170056
Molecular FormulaC9H8BrFOS
Molecular Weight263.13 g/mol
Exact Mass261.95
IUPAC Name1-bromo-1-(2-fluoro-5-sulfanylphenyl)propan-2-one
SMILESCC(=O)C(Br)c1cc(S)ccc1F
InChIInChI=1S/C9H8BrFOS/c1-5(12)9(10)7-4-6(13)2-3-8(7)11/h2-4,9,13H,1H3
InChIKeyXMLNFKZDQYEBDT-UHFFFAOYSA-N
XLogP3.14
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.13
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-bromo-1-[5-(difluoromethoxy)-2-fluorophenyl]propan-2-one
CID 131320765
1-bromo-1-(2-fluoro-4-hydroxyphenyl)propan-2-one
CID 131061546
1-bromo-1-(4-fluoro-2-iodophenyl)propan-2-one
CID 130869021
1-bromo-1-(4-chloro-2-methylsulfanylphenyl)propan-2-one
CID 131054365
4-fluoro-3-pentan-3-ylbenzenethiol
CID 143472032
1-bromo-1-(4-chloro-2-hydroxyphenyl)propan-2-one
CID 130780288
1-bromo-1-(3-fluoro-5-sulfanylphenyl)propan-2-one
CID 130773628
1-bromo-1-(5-iodo-2-sulfanylphenyl)propan-2-one
CID 130971495
1-bromo-1-[3-(difluoromethyl)-2-sulfanylphenyl]propan-2-one
CID 134615851
3-bromo-4-(2,5-difluorophenyl)pentan-2-one
CID 64720936
1-bromo-1-(5-fluoro-2-methylsulfanylphenyl)propan-2-one
CID 130971478
1-bromo-1-(2-methyl-3-sulfanylphenyl)propan-2-one
CID 130777717

Frequently Asked Questions

What is the IUPAC name of 1-bromo-1-(2-fluoro-5-sulfanylphenyl)propan-2-one?
The IUPAC name of 1-bromo-1-(2-fluoro-5-sulfanylphenyl)propan-2-one (CID 131170056) is 1-bromo-1-(2-fluoro-5-sulfanylphenyl)propan-2-one.
What is the SMILES notation for 1-bromo-1-(2-fluoro-5-sulfanylphenyl)propan-2-one?
The canonical SMILES for 1-bromo-1-(2-fluoro-5-sulfanylphenyl)propan-2-one is CC(=O)C(Br)c1cc(S)ccc1F.
What is the InChIKey of 1-bromo-1-(2-fluoro-5-sulfanylphenyl)propan-2-one?
The InChIKey is XMLNFKZDQYEBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrFOS/c1-5(12)9(10)7-4-6(13)2-3-8(7)11/h2-4,9,13H,1H3.
What are the key properties of 1-bromo-1-(2-fluoro-5-sulfanylphenyl)propan-2-one?
1-bromo-1-(2-fluoro-5-sulfanylphenyl)propan-2-one has a molecular weight of 263.13 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-1-(2-fluoro-5-sulfanylphenyl)propan-2-one is sourced from PubChem (CID 131170056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).