3-bromo-1-(3-methylsulfanylphenyl)pyrrolidin-2-one

C11H12BrNOS — CID 63788574

IUPAC3-bromo-1-(3-methylsulfanylphenyl)pyrrolidin-2-one
SMILESCSc1cccc(N2CCC(Br)C2=O)c1
InChIInChI=1S/C11H12BrNOS/c1-15-9-4-2-3-8(7-9)13-6-5-10(12)11(13)14/h2-4,7,10H,5-6H2,1H3
InChIKeyBQZZHVLHIAYJMU-UHFFFAOYSA-N
MW286.19 g/mol
LogP2.91
Rot. Bonds2

About 3-bromo-1-(3-methylsulfanylphenyl)pyrrolidin-2-one

3-bromo-1-(3-methylsulfanylphenyl)pyrrolidin-2-one (PubChem CID 63788574) has the molecular formula C11H12BrNOS and a molecular weight of 286.19 g/mol. Its IUPAC name is 3-bromo-1-(3-methylsulfanylphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-bromo-1-(3-methylsulfanylphenyl)pyrrolidin-2-one
PubChem CID63788574
Molecular FormulaC11H12BrNOS
Molecular Weight286.19 g/mol
Exact Mass284.98
IUPAC Name3-bromo-1-(3-methylsulfanylphenyl)pyrrolidin-2-one
SMILESCSc1cccc(N2CCC(Br)C2=O)c1
InChIInChI=1S/C11H12BrNOS/c1-15-9-4-2-3-8(7-9)13-6-5-10(12)11(13)14/h2-4,7,10H,5-6H2,1H3
InChIKeyBQZZHVLHIAYJMU-UHFFFAOYSA-N
XLogP2.91
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.19
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(3-methylsulfanylphenyl)pyrrolidin-2-one?
The IUPAC name of 3-bromo-1-(3-methylsulfanylphenyl)pyrrolidin-2-one (CID 63788574) is 3-bromo-1-(3-methylsulfanylphenyl)pyrrolidin-2-one.
What is the SMILES notation for 3-bromo-1-(3-methylsulfanylphenyl)pyrrolidin-2-one?
The canonical SMILES for 3-bromo-1-(3-methylsulfanylphenyl)pyrrolidin-2-one is CSc1cccc(N2CCC(Br)C2=O)c1.
What is the InChIKey of 3-bromo-1-(3-methylsulfanylphenyl)pyrrolidin-2-one?
The InChIKey is BQZZHVLHIAYJMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNOS/c1-15-9-4-2-3-8(7-9)13-6-5-10(12)11(13)14/h2-4,7,10H,5-6H2,1H3.
What are the key properties of 3-bromo-1-(3-methylsulfanylphenyl)pyrrolidin-2-one?
3-bromo-1-(3-methylsulfanylphenyl)pyrrolidin-2-one has a molecular weight of 286.19 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(3-methylsulfanylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 63788574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).