[[2-(6-bromo-3-oxo-1H-isoindol-2-yl)-5-oxopentanoyl]-methylamino] thiohypofluorite

C14H14BrFN2O3S — CID 153392000

IUPAC[[2-(6-bromo-3-oxo-1H-isoindol-2-yl)-5-oxopentanoyl]-methylamino] thiohypofluorite
SMILESCN(SF)C(=O)C(CCC=O)N1Cc2cc(Br)ccc2C1=O
InChIInChI=1S/C14H14BrFN2O3S/c1-17(22-16)14(21)12(3-2-6-19)18-8-9-7-10(15)4-5-11(9)13(18)20/h4-7,12H,2-3,8H2,1H3
InChIKeyCEVBWIXYMYNTME-UHFFFAOYSA-N
MW389.25 g/mol
LogP2.74
Rot. Bonds6

About [[2-(6-bromo-3-oxo-1H-isoindol-2-yl)-5-oxopentanoyl]-methylamino] thiohypofluorite

[[2-(6-bromo-3-oxo-1H-isoindol-2-yl)-5-oxopentanoyl]-methylamino] thiohypofluorite (PubChem CID 153392000) has the molecular formula C14H14BrFN2O3S and a molecular weight of 389.25 g/mol. Its IUPAC name is [[2-(6-bromo-3-oxo-1H-isoindol-2-yl)-5-oxopentanoyl]-methylamino] thiohypofluorite.

Molecular Properties

Compound Name[[2-(6-bromo-3-oxo-1H-isoindol-2-yl)-5-oxopentanoyl]-methylamino] thiohypofluorite
PubChem CID153392000
Molecular FormulaC14H14BrFN2O3S
Molecular Weight389.25 g/mol
Exact Mass387.99
IUPAC Name[[2-(6-bromo-3-oxo-1H-isoindol-2-yl)-5-oxopentanoyl]-methylamino] thiohypofluorite
SMILESCN(SF)C(=O)C(CCC=O)N1Cc2cc(Br)ccc2C1=O
InChIInChI=1S/C14H14BrFN2O3S/c1-17(22-16)14(21)12(3-2-6-19)18-8-9-7-10(15)4-5-11(9)13(18)20/h4-7,12H,2-3,8H2,1H3
InChIKeyCEVBWIXYMYNTME-UHFFFAOYSA-N
XLogP2.74
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.25
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-Bromo-2-(2,6-dioxopiperidin-3-yl)isoindoline-1,3-dione
CID 44435680
3-(4-bromo-1-oxo-2,3-dihydro-1H-isoindol-2-yl)piperidine-2,6-dione
CID 131986901
5-Bromo-2-methyl-2,3-dihydro-1H-isoindol-1-one
CID 23158169
5-bromo-2-cyclopropyl-2,3-dihydro-1H-isoindol-1-one
CID 23158197
6-bromo-2-methyl-2,3-dihydro-1H-isoindol-1-one
CID 46942008
6-Bromo-2-cyclopropylisoindolin-1-one
CID 52988041
3-(5-Bromo-1-oxoisoindolin-2-yl)piperidine-2,6-dione
CID 69049011
3-(6-bromo-1-oxo-2,3-dihydro-1H-isoindol-2-yl)piperidine-2,6-dione
CID 146141784
3-(5-Bromo-7-fluoro-1-oxoisoindolin-2-yl)piperidine-2,6-dione
CID 164890659
6-bromo-2-(2,6-dioxopiperidin-3-yl)-4-fluoro-2,3-dihydro-1H-isoindole-1,3-dione
CID 175465399
6-bromo-2-[(1-ethylpyrrolidin-2-yl)methyl]-3H-isoindol-1-one
CID 14975972
5-Bromo-2-[(1-ethylpyrrolidin-2-yl)methyl]isoindole-1,3-dione
CID 14975975

Frequently Asked Questions

What is the IUPAC name of [[2-(6-bromo-3-oxo-1H-isoindol-2-yl)-5-oxopentanoyl]-methylamino] thiohypofluorite?
The IUPAC name of [[2-(6-bromo-3-oxo-1H-isoindol-2-yl)-5-oxopentanoyl]-methylamino] thiohypofluorite (CID 153392000) is [[2-(6-bromo-3-oxo-1H-isoindol-2-yl)-5-oxopentanoyl]-methylamino] thiohypofluorite.
What is the SMILES notation for [[2-(6-bromo-3-oxo-1H-isoindol-2-yl)-5-oxopentanoyl]-methylamino] thiohypofluorite?
The canonical SMILES for [[2-(6-bromo-3-oxo-1H-isoindol-2-yl)-5-oxopentanoyl]-methylamino] thiohypofluorite is CN(SF)C(=O)C(CCC=O)N1Cc2cc(Br)ccc2C1=O.
What is the InChIKey of [[2-(6-bromo-3-oxo-1H-isoindol-2-yl)-5-oxopentanoyl]-methylamino] thiohypofluorite?
The InChIKey is CEVBWIXYMYNTME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrFN2O3S/c1-17(22-16)14(21)12(3-2-6-19)18-8-9-7-10(15)4-5-11(9)13(18)20/h4-7,12H,2-3,8H2,1H3.
What are the key properties of [[2-(6-bromo-3-oxo-1H-isoindol-2-yl)-5-oxopentanoyl]-methylamino] thiohypofluorite?
[[2-(6-bromo-3-oxo-1H-isoindol-2-yl)-5-oxopentanoyl]-methylamino] thiohypofluorite has a molecular weight of 389.25 g/mol, XLogP of 2.74, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-(6-bromo-3-oxo-1H-isoindol-2-yl)-5-oxopentanoyl]-methylamino] thiohypofluorite is sourced from PubChem (CID 153392000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).