4-(4-bromophenyl)-4-oxo-2-(phenylsulfanylmethyl)butanoic acid

C17H15BrO3S — CID 139603747

IUPAC4-(4-bromophenyl)-4-oxo-2-(phenylsulfanylmethyl)butanoic acid
SMILESO=C(CC(CSc1ccccc1)C(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C17H15BrO3S/c18-14-8-6-12(7-9-14)16(19)10-13(17(20)21)11-22-15-4-2-1-3-5-15/h1-9,13H,10-11H2,(H,20,21)
InChIKeyHQEJWCOTGGLFSU-UHFFFAOYSA-N
MW379.28 g/mol
LogP4.51
Rot. Bonds7

About 4-(4-bromophenyl)-4-oxo-2-(phenylsulfanylmethyl)butanoic acid

4-(4-bromophenyl)-4-oxo-2-(phenylsulfanylmethyl)butanoic acid (PubChem CID 139603747) has the molecular formula C17H15BrO3S and a molecular weight of 379.28 g/mol. Its IUPAC name is 4-(4-bromophenyl)-4-oxo-2-(phenylsulfanylmethyl)butanoic acid.

Molecular Properties

Compound Name4-(4-bromophenyl)-4-oxo-2-(phenylsulfanylmethyl)butanoic acid
PubChem CID139603747
Molecular FormulaC17H15BrO3S
Molecular Weight379.28 g/mol
Exact Mass377.99
IUPAC Name4-(4-bromophenyl)-4-oxo-2-(phenylsulfanylmethyl)butanoic acid
SMILESO=C(CC(CSc1ccccc1)C(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C17H15BrO3S/c18-14-8-6-12(7-9-14)16(19)10-13(17(20)21)11-22-15-4-2-1-3-5-15/h1-9,13H,10-11H2,(H,20,21)
InChIKeyHQEJWCOTGGLFSU-UHFFFAOYSA-N
XLogP4.51
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.28
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(methylsulfanylmethyl)-4-oxo-4-phenylbutanoic acid
CID 67892598
2-[2-[4-(4-bromophenyl)phenyl]-2-oxoethyl]-5-phenylpentanoic acid
CID 15859124
1-(4-bromophenyl)-3-phenylbutan-1-one
CID 143974800
(2R)-2-amino-4-(4-bromophenyl)-4-oxobutanoic acid
CID 94771214
4-(4-bromophenyl)-2-methyl-1-phenylbutane-1,4-dione
CID 173018498
2-[(4-ethylsulfanylphenyl)methyl]-4-oxo-4-phenylbutanoic acid
CID 54360854
3-(4-bromoanilino)-1-(4-bromophenyl)-3-phenylpropan-1-one
CID 15731336
methyl 2-[2-(4-bromophenyl)-2-oxoethyl]-5-phenylpentanoate
CID 54453895
(3R)-3-(4-bromophenyl)-1-phenylpentan-1-one
CID 102486648
(3S)-1-(4-bromophenyl)-3-diphenylphosphoryl-3-phenylpropan-1-one
CID 102126305
3-(4-bromophenyl)-1,5-diphenylpent-4-yn-1-one
CID 71723905
S-[1-(4-bromophenyl)-3-oxo-3-phenylpropyl] ethanethioate
CID 54590097

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-4-oxo-2-(phenylsulfanylmethyl)butanoic acid?
The IUPAC name of 4-(4-bromophenyl)-4-oxo-2-(phenylsulfanylmethyl)butanoic acid (CID 139603747) is 4-(4-bromophenyl)-4-oxo-2-(phenylsulfanylmethyl)butanoic acid.
What is the SMILES notation for 4-(4-bromophenyl)-4-oxo-2-(phenylsulfanylmethyl)butanoic acid?
The canonical SMILES for 4-(4-bromophenyl)-4-oxo-2-(phenylsulfanylmethyl)butanoic acid is O=C(CC(CSc1ccccc1)C(=O)O)c1ccc(Br)cc1.
What is the InChIKey of 4-(4-bromophenyl)-4-oxo-2-(phenylsulfanylmethyl)butanoic acid?
The InChIKey is HQEJWCOTGGLFSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrO3S/c18-14-8-6-12(7-9-14)16(19)10-13(17(20)21)11-22-15-4-2-1-3-5-15/h1-9,13H,10-11H2,(H,20,21).
What are the key properties of 4-(4-bromophenyl)-4-oxo-2-(phenylsulfanylmethyl)butanoic acid?
4-(4-bromophenyl)-4-oxo-2-(phenylsulfanylmethyl)butanoic acid has a molecular weight of 379.28 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-4-oxo-2-(phenylsulfanylmethyl)butanoic acid is sourced from PubChem (CID 139603747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).