1-bromo-3-(3-fluoro-5-sulfanylphenyl)propan-2-one

C9H8BrFOS — CID 130910379

IUPAC1-bromo-3-(3-fluoro-5-sulfanylphenyl)propan-2-one
SMILESO=C(CBr)Cc1cc(F)cc(S)c1
InChIInChI=1S/C9H8BrFOS/c10-5-8(12)2-6-1-7(11)4-9(13)3-6/h1,3-4,13H,2,5H2
InChIKeyMEKSUCUUVCTBTB-UHFFFAOYSA-N
MW263.13 g/mol
LogP2.62
Rot. Bonds3

About 1-bromo-3-(3-fluoro-5-sulfanylphenyl)propan-2-one

1-bromo-3-(3-fluoro-5-sulfanylphenyl)propan-2-one (PubChem CID 130910379) has the molecular formula C9H8BrFOS and a molecular weight of 263.13 g/mol. Its IUPAC name is 1-bromo-3-(3-fluoro-5-sulfanylphenyl)propan-2-one.

Molecular Properties

Compound Name1-bromo-3-(3-fluoro-5-sulfanylphenyl)propan-2-one
PubChem CID130910379
Molecular FormulaC9H8BrFOS
Molecular Weight263.13 g/mol
Exact Mass261.95
IUPAC Name1-bromo-3-(3-fluoro-5-sulfanylphenyl)propan-2-one
SMILESO=C(CBr)Cc1cc(F)cc(S)c1
InChIInChI=1S/C9H8BrFOS/c10-5-8(12)2-6-1-7(11)4-9(13)3-6/h1,3-4,13H,2,5H2
InChIKeyMEKSUCUUVCTBTB-UHFFFAOYSA-N
XLogP2.62
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.13
LogP ≤ 52.62
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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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(3-fluoro-5-sulfanylphenyl)propan-2-one?
The IUPAC name of 1-bromo-3-(3-fluoro-5-sulfanylphenyl)propan-2-one (CID 130910379) is 1-bromo-3-(3-fluoro-5-sulfanylphenyl)propan-2-one.
What is the SMILES notation for 1-bromo-3-(3-fluoro-5-sulfanylphenyl)propan-2-one?
The canonical SMILES for 1-bromo-3-(3-fluoro-5-sulfanylphenyl)propan-2-one is O=C(CBr)Cc1cc(F)cc(S)c1.
What is the InChIKey of 1-bromo-3-(3-fluoro-5-sulfanylphenyl)propan-2-one?
The InChIKey is MEKSUCUUVCTBTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrFOS/c10-5-8(12)2-6-1-7(11)4-9(13)3-6/h1,3-4,13H,2,5H2.
What are the key properties of 1-bromo-3-(3-fluoro-5-sulfanylphenyl)propan-2-one?
1-bromo-3-(3-fluoro-5-sulfanylphenyl)propan-2-one has a molecular weight of 263.13 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(3-fluoro-5-sulfanylphenyl)propan-2-one is sourced from PubChem (CID 130910379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).