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

C10H10BrFOS — CID 130971478

IUPAC1-bromo-1-(5-fluoro-2-methylsulfanylphenyl)propan-2-one
SMILESCSc1ccc(F)cc1C(Br)C(C)=O
InChIInChI=1S/C10H10BrFOS/c1-6(13)10(11)8-5-7(12)3-4-9(8)14-2/h3-5,10H,1-2H3
InChIKeyMNYMTFDRLRTPEC-UHFFFAOYSA-N
MW277.16 g/mol
LogP3.57
Rot. Bonds3

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

1-bromo-1-(5-fluoro-2-methylsulfanylphenyl)propan-2-one (PubChem CID 130971478) has the molecular formula C10H10BrFOS and a molecular weight of 277.16 g/mol. Its IUPAC name is 1-bromo-1-(5-fluoro-2-methylsulfanylphenyl)propan-2-one.

Molecular Properties

Compound Name1-bromo-1-(5-fluoro-2-methylsulfanylphenyl)propan-2-one
PubChem CID130971478
Molecular FormulaC10H10BrFOS
Molecular Weight277.16 g/mol
Exact Mass275.96
IUPAC Name1-bromo-1-(5-fluoro-2-methylsulfanylphenyl)propan-2-one
SMILESCSc1ccc(F)cc1C(Br)C(C)=O
InChIInChI=1S/C10H10BrFOS/c1-6(13)10(11)8-5-7(12)3-4-9(8)14-2/h3-5,10H,1-2H3
InChIKeyMNYMTFDRLRTPEC-UHFFFAOYSA-N
XLogP3.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.16
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-1-[5-(difluoromethoxy)-2-methylsulfanylphenyl]propan-2-one
CID 134616010
1-bromo-1-(4-fluoro-2-iodophenyl)propan-2-one
CID 130869021
1-bromo-1-(4-fluoro-2-methoxyphenyl)propan-2-one
CID 130773650
1-bromo-1-(3-fluoro-4-methylsulfanylphenyl)propan-2-one
CID 130864227
(1S)-1-(5-fluoro-2-methylsulfanylphenyl)ethanol
CID 78951625
1-bromo-1-(4-chloro-2-methylsulfanylphenyl)propan-2-one
CID 131054365
1-bromo-1-[4-(difluoromethoxy)-2-methylsulfanylphenyl]propan-2-one
CID 134615938
3-bromo-4-(2,5-difluorophenyl)pentan-2-one
CID 64720936
1-chloro-1-(4-fluoro-2-methylsulfanylphenyl)propan-2-one
CID 130837000
1-bromo-1-[2-(difluoromethyl)-5-methylsulfanylphenyl]propan-2-one
CID 131411578
1-bromo-1-(3-iodo-4-methylsulfanylphenyl)propan-2-one
CID 130775084
1-bromo-1-[5-chloro-2-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166640445

Frequently Asked Questions

What is the IUPAC name of 1-bromo-1-(5-fluoro-2-methylsulfanylphenyl)propan-2-one?
The IUPAC name of 1-bromo-1-(5-fluoro-2-methylsulfanylphenyl)propan-2-one (CID 130971478) is 1-bromo-1-(5-fluoro-2-methylsulfanylphenyl)propan-2-one.
What is the SMILES notation for 1-bromo-1-(5-fluoro-2-methylsulfanylphenyl)propan-2-one?
The canonical SMILES for 1-bromo-1-(5-fluoro-2-methylsulfanylphenyl)propan-2-one is CSc1ccc(F)cc1C(Br)C(C)=O.
What is the InChIKey of 1-bromo-1-(5-fluoro-2-methylsulfanylphenyl)propan-2-one?
The InChIKey is MNYMTFDRLRTPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrFOS/c1-6(13)10(11)8-5-7(12)3-4-9(8)14-2/h3-5,10H,1-2H3.
What are the key properties of 1-bromo-1-(5-fluoro-2-methylsulfanylphenyl)propan-2-one?
1-bromo-1-(5-fluoro-2-methylsulfanylphenyl)propan-2-one has a molecular weight of 277.16 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-1-(5-fluoro-2-methylsulfanylphenyl)propan-2-one is sourced from PubChem (CID 130971478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).