2-(5-bromo-1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoic acid

C13H12BrNO4S — CID 43345950

IUPAC2-(5-bromo-1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoic acid
SMILESCSCCC(C(=O)O)N1C(=O)c2ccc(Br)cc2C1=O
InChIInChI=1S/C13H12BrNO4S/c1-20-5-4-10(13(18)19)15-11(16)8-3-2-7(14)6-9(8)12(15)17/h2-3,6,10H,4-5H2,1H3,(H,18,19)
InChIKeyPPPPUBOZBKEIMM-UHFFFAOYSA-N
MW358.21 g/mol
LogP2.25
Rot. Bonds5

About 2-(5-bromo-1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoic acid

2-(5-bromo-1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoic acid (PubChem CID 43345950) has the molecular formula C13H12BrNO4S and a molecular weight of 358.21 g/mol. Its IUPAC name is 2-(5-bromo-1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-(5-bromo-1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoic acid
PubChem CID43345950
Molecular FormulaC13H12BrNO4S
Molecular Weight358.21 g/mol
Exact Mass356.97
IUPAC Name2-(5-bromo-1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoic acid
SMILESCSCCC(C(=O)O)N1C(=O)c2ccc(Br)cc2C1=O
InChIInChI=1S/C13H12BrNO4S/c1-20-5-4-10(13(18)19)15-11(16)8-3-2-7(14)6-9(8)12(15)17/h2-3,6,10H,4-5H2,1H3,(H,18,19)
InChIKeyPPPPUBOZBKEIMM-UHFFFAOYSA-N
XLogP2.25
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.21
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(5-bromo-1,3-dioxoisoindol-2-yl)-5-methoxypentanoic acid
CID 81086365
2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl chloride
CID 14297354
sodium 2-(5-bromo-1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 19205608
2-[(1S)-1-carboxy-2-methylsulfanylethyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 2376055
5-bromo-2-(1-hydroxybutan-2-yl)isoindole-1,3-dione
CID 61208289
5-bromo-2-(4-bromo-3-oxobutan-2-yl)isoindole-1,3-dione
CID 174666403
2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-phenylbutanamide
CID 3137675
2-(5-hydroxy-1,3-dioxoisoindol-2-yl)pentanedioic acid
CID 6454915
(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-pentan-3-ylbutanamide
CID 2666838
(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-pentan-3-ylbutanamide
CID 2666840
5-bromo-2-(4-hydroxy-3-methylbutan-2-yl)isoindole-1,3-dione
CID 113484928
3-[[2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]-2,2-dimethylpropanoic acid
CID 167873604

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-(5-bromo-1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoic acid (CID 43345950) is 2-(5-bromo-1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-(5-bromo-1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-(5-bromo-1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoic acid is CSCCC(C(=O)O)N1C(=O)c2ccc(Br)cc2C1=O.
What is the InChIKey of 2-(5-bromo-1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoic acid?
The InChIKey is PPPPUBOZBKEIMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO4S/c1-20-5-4-10(13(18)19)15-11(16)8-3-2-7(14)6-9(8)12(15)17/h2-3,6,10H,4-5H2,1H3,(H,18,19).
What are the key properties of 2-(5-bromo-1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoic acid?
2-(5-bromo-1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoic acid has a molecular weight of 358.21 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 43345950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).