5-bromo-2-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)isoindole-1,3-dione

C13H14BrNO3S — CID 106246368

IUPAC5-bromo-2-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)isoindole-1,3-dione
SMILESCSCC(C)(O)CN1C(=O)c2ccc(Br)cc2C1=O
InChIInChI=1S/C13H14BrNO3S/c1-13(18,7-19-2)6-15-11(16)9-4-3-8(14)5-10(9)12(15)17/h3-5,18H,6-7H2,1-2H3
InChIKeyFFKDJPAGPHSPJV-UHFFFAOYSA-N
MW344.23 g/mol
LogP2.16
Rot. Bonds4

About 5-bromo-2-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)isoindole-1,3-dione

5-bromo-2-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)isoindole-1,3-dione (PubChem CID 106246368) has the molecular formula C13H14BrNO3S and a molecular weight of 344.23 g/mol. Its IUPAC name is 5-bromo-2-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-bromo-2-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)isoindole-1,3-dione
PubChem CID106246368
Molecular FormulaC13H14BrNO3S
Molecular Weight344.23 g/mol
Exact Mass342.99
IUPAC Name5-bromo-2-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)isoindole-1,3-dione
SMILESCSCC(C)(O)CN1C(=O)c2ccc(Br)cc2C1=O
InChIInChI=1S/C13H14BrNO3S/c1-13(18,7-19-2)6-15-11(16)9-4-3-8(14)5-10(9)12(15)17/h3-5,18H,6-7H2,1-2H3
InChIKeyFFKDJPAGPHSPJV-UHFFFAOYSA-N
XLogP2.16
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.23
LogP ≤ 52.16
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

3-(5-bromo-1,3-dioxoisoindol-2-yl)-2-hydroxy-2-methylpropanoic acid
CID 66171633
2-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)pyrrolo[3,4-c]pyridine-1,3-dione
CID 106246373
1-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-methylpyrrole-2,5-dione
CID 106246369
5-bromo-2-(2-oxopropyl)isoindole-1,3-dione
CID 71186577
2-(5-bromo-1,3-dioxoisoindol-2-yl)-N-tert-butylacetamide
CID 86978677
5-bromo-2-(1-hydroxy-4,4-dimethylpentan-3-yl)isoindole-1,3-dione
CID 106353617
2-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-5-methylisoindole-1,3-dione
CID 106146406
sodium 2-(5-bromo-1,3-dioxoisoindol-2-yl)acetate
CID 19205606
5-bromo-2-[2-(2-methylbutan-2-ylamino)ethyl]isoindole-1,3-dione
CID 106674920
5-bromo-2-[2-(furan-2-yl)-2-oxoethyl]isoindole-1,3-dione
CID 106674815
5-bromo-2-[3-(tert-butylamino)-2-methylpropyl]isoindole-1,3-dione
CID 106674831
2-(5-bromo-1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoic acid
CID 43345950

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)isoindole-1,3-dione?
The IUPAC name of 5-bromo-2-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)isoindole-1,3-dione (CID 106246368) is 5-bromo-2-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)isoindole-1,3-dione.
What is the SMILES notation for 5-bromo-2-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)isoindole-1,3-dione?
The canonical SMILES for 5-bromo-2-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)isoindole-1,3-dione is CSCC(C)(O)CN1C(=O)c2ccc(Br)cc2C1=O.
What is the InChIKey of 5-bromo-2-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)isoindole-1,3-dione?
The InChIKey is FFKDJPAGPHSPJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO3S/c1-13(18,7-19-2)6-15-11(16)9-4-3-8(14)5-10(9)12(15)17/h3-5,18H,6-7H2,1-2H3.
What are the key properties of 5-bromo-2-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)isoindole-1,3-dione?
5-bromo-2-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)isoindole-1,3-dione has a molecular weight of 344.23 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)isoindole-1,3-dione is sourced from PubChem (CID 106246368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).