4-(bromomethyl)-1-(4-methylsulfanylphenyl)pyrrolidin-2-one

C12H14BrNOS — CID 168504300

IUPAC4-(bromomethyl)-1-(4-methylsulfanylphenyl)pyrrolidin-2-one
SMILESCSc1ccc(N2CC(CBr)CC2=O)cc1
InChIInChI=1S/C12H14BrNOS/c1-16-11-4-2-10(3-5-11)14-8-9(7-13)6-12(14)15/h2-5,9H,6-8H2,1H3
InChIKeyAYXRCIBMVYSHMG-UHFFFAOYSA-N
MW300.22 g/mol
LogP3.16
Rot. Bonds3

About 4-(bromomethyl)-1-(4-methylsulfanylphenyl)pyrrolidin-2-one

4-(bromomethyl)-1-(4-methylsulfanylphenyl)pyrrolidin-2-one (PubChem CID 168504300) has the molecular formula C12H14BrNOS and a molecular weight of 300.22 g/mol. Its IUPAC name is 4-(bromomethyl)-1-(4-methylsulfanylphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(bromomethyl)-1-(4-methylsulfanylphenyl)pyrrolidin-2-one
PubChem CID168504300
Molecular FormulaC12H14BrNOS
Molecular Weight300.22 g/mol
Exact Mass299.00
IUPAC Name4-(bromomethyl)-1-(4-methylsulfanylphenyl)pyrrolidin-2-one
SMILESCSc1ccc(N2CC(CBr)CC2=O)cc1
InChIInChI=1S/C12H14BrNOS/c1-16-11-4-2-10(3-5-11)14-8-9(7-13)6-12(14)15/h2-5,9H,6-8H2,1H3
InChIKeyAYXRCIBMVYSHMG-UHFFFAOYSA-N
XLogP3.16
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.22
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(bromomethyl)-1-phenylpyrrolidin-2-one
CID 23591967
4-(bromomethyl)-1-(4-morpholin-4-ylphenyl)pyrrolidin-2-one
CID 168505583
4-(bromomethyl)-1-(4-hydroxy-3-methylphenyl)pyrrolidin-2-one
CID 168504407
4-(bromomethyl)-1-(6-methyl-3-pyridinyl)pyrrolidin-2-one
CID 168504461
1-(4-anilinophenyl)-4-(bromomethyl)pyrrolidin-2-one
CID 168505585
4-(bromomethyl)-1-(4-pyrazol-1-ylphenyl)pyrrolidin-2-one
CID 168505566
4-(bromomethyl)-1-(4-fluoro-3-methoxyphenyl)pyrrolidin-2-one
CID 168504141
4-(bromomethyl)-1-(3,4,5-trifluorophenyl)pyrrolidin-2-one
CID 168505640
4-(bromomethyl)-1-(3-methylphenyl)pyrrolidin-2-one
CID 168504686
1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714211
4-(bromomethyl)-1-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidin-2-one
CID 168506098
4-(bromomethyl)-1-(6-chloro-3-pyridinyl)pyrrolidin-2-one
CID 168505603

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-(4-methylsulfanylphenyl)pyrrolidin-2-one?
The IUPAC name of 4-(bromomethyl)-1-(4-methylsulfanylphenyl)pyrrolidin-2-one (CID 168504300) is 4-(bromomethyl)-1-(4-methylsulfanylphenyl)pyrrolidin-2-one.
What is the SMILES notation for 4-(bromomethyl)-1-(4-methylsulfanylphenyl)pyrrolidin-2-one?
The canonical SMILES for 4-(bromomethyl)-1-(4-methylsulfanylphenyl)pyrrolidin-2-one is CSc1ccc(N2CC(CBr)CC2=O)cc1.
What is the InChIKey of 4-(bromomethyl)-1-(4-methylsulfanylphenyl)pyrrolidin-2-one?
The InChIKey is AYXRCIBMVYSHMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNOS/c1-16-11-4-2-10(3-5-11)14-8-9(7-13)6-12(14)15/h2-5,9H,6-8H2,1H3.
What are the key properties of 4-(bromomethyl)-1-(4-methylsulfanylphenyl)pyrrolidin-2-one?
4-(bromomethyl)-1-(4-methylsulfanylphenyl)pyrrolidin-2-one has a molecular weight of 300.22 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-(4-methylsulfanylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 168504300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).