1-(3-bromo-4-methylsulfanylphenyl)-2-(2,5-difluorophenyl)ethanone

C15H11BrF2OS — CID 142650910

IUPAC1-(3-bromo-4-methylsulfanylphenyl)-2-(2,5-difluorophenyl)ethanone
SMILESCSc1ccc(C(=O)Cc2cc(F)ccc2F)cc1Br
InChIInChI=1S/C15H11BrF2OS/c1-20-15-5-2-9(7-12(15)16)14(19)8-10-6-11(17)3-4-13(10)18/h2-7H,8H2,1H3
InChIKeyCYUMMLMCTCNJJL-UHFFFAOYSA-N
MW357.22 g/mol
LogP4.87
Rot. Bonds4

About 1-(3-bromo-4-methylsulfanylphenyl)-2-(2,5-difluorophenyl)ethanone

1-(3-bromo-4-methylsulfanylphenyl)-2-(2,5-difluorophenyl)ethanone (PubChem CID 142650910) has the molecular formula C15H11BrF2OS and a molecular weight of 357.22 g/mol. Its IUPAC name is 1-(3-bromo-4-methylsulfanylphenyl)-2-(2,5-difluorophenyl)ethanone.

Molecular Properties

Compound Name1-(3-bromo-4-methylsulfanylphenyl)-2-(2,5-difluorophenyl)ethanone
PubChem CID142650910
Molecular FormulaC15H11BrF2OS
Molecular Weight357.22 g/mol
Exact Mass355.97
IUPAC Name1-(3-bromo-4-methylsulfanylphenyl)-2-(2,5-difluorophenyl)ethanone
SMILESCSc1ccc(C(=O)Cc2cc(F)ccc2F)cc1Br
InChIInChI=1S/C15H11BrF2OS/c1-20-15-5-2-9(7-12(15)16)14(19)8-10-6-11(17)3-4-13(10)18/h2-7H,8H2,1H3
InChIKeyCYUMMLMCTCNJJL-UHFFFAOYSA-N
XLogP4.87
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.22
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4-Bromophenyl)(4-(methylsulfonyl)phenyl)methanone
CID 21262853
(E)-1-(4-bromophenyl)-3-(4-fluoro-3-methylphenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one
CID 24957805
trans-4-Fluoro-4'-(methylthio)chalcone
CID 5377906
trans-4'-Bromo-4-(methylthio)chalcone
CID 5379142
1-(4-Bromophenyl)-2-phenylthioethan-1-one
CID 4224626
(E)-1-(3-bromophenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 5379144
trans-4'-Fluoro-4-(methylthio)chalcone
CID 5377905
1-(5-Bromo-2-(methylsulfanyl)phenyl)ethan-1-one
CID 10955817
(E)-1-(4-bromophenyl)-3-(2,4-difluorophenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one
CID 52949530
3-(4-Fluorophenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 623361
1-Propanone, 2-bromo-2-methyl-1-[4-(methylthio)phenyl]-
CID 11459984
1-[3-Bromo-4-[4-(trifluoromethyl)phenyl]sulfinylphenyl]ethanone
CID 122641588

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methylsulfanylphenyl)-2-(2,5-difluorophenyl)ethanone?
The IUPAC name of 1-(3-bromo-4-methylsulfanylphenyl)-2-(2,5-difluorophenyl)ethanone (CID 142650910) is 1-(3-bromo-4-methylsulfanylphenyl)-2-(2,5-difluorophenyl)ethanone.
What is the SMILES notation for 1-(3-bromo-4-methylsulfanylphenyl)-2-(2,5-difluorophenyl)ethanone?
The canonical SMILES for 1-(3-bromo-4-methylsulfanylphenyl)-2-(2,5-difluorophenyl)ethanone is CSc1ccc(C(=O)Cc2cc(F)ccc2F)cc1Br.
What is the InChIKey of 1-(3-bromo-4-methylsulfanylphenyl)-2-(2,5-difluorophenyl)ethanone?
The InChIKey is CYUMMLMCTCNJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrF2OS/c1-20-15-5-2-9(7-12(15)16)14(19)8-10-6-11(17)3-4-13(10)18/h2-7H,8H2,1H3.
What are the key properties of 1-(3-bromo-4-methylsulfanylphenyl)-2-(2,5-difluorophenyl)ethanone?
1-(3-bromo-4-methylsulfanylphenyl)-2-(2,5-difluorophenyl)ethanone has a molecular weight of 357.22 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methylsulfanylphenyl)-2-(2,5-difluorophenyl)ethanone is sourced from PubChem (CID 142650910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).