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

C11H12ClNOS — CID 168687946

IUPAC4-chloro-1-(2-methylsulfanylphenyl)pyrrolidin-2-one
SMILESCSc1ccccc1N1CC(Cl)CC1=O
InChIInChI=1S/C11H12ClNOS/c1-15-10-5-3-2-4-9(10)13-7-8(12)6-11(13)14/h2-5,8H,6-7H2,1H3
InChIKeyMZKKZQUARDVAJT-UHFFFAOYSA-N
MW241.74 g/mol
LogP2.75
Rot. Bonds2

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

4-chloro-1-(2-methylsulfanylphenyl)pyrrolidin-2-one (PubChem CID 168687946) has the molecular formula C11H12ClNOS and a molecular weight of 241.74 g/mol. Its IUPAC name is 4-chloro-1-(2-methylsulfanylphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-chloro-1-(2-methylsulfanylphenyl)pyrrolidin-2-one
PubChem CID168687946
Molecular FormulaC11H12ClNOS
Molecular Weight241.74 g/mol
Exact Mass241.03
IUPAC Name4-chloro-1-(2-methylsulfanylphenyl)pyrrolidin-2-one
SMILESCSc1ccccc1N1CC(Cl)CC1=O
InChIInChI=1S/C11H12ClNOS/c1-15-10-5-3-2-4-9(10)13-7-8(12)6-11(13)14/h2-5,8H,6-7H2,1H3
InChIKeyMZKKZQUARDVAJT-UHFFFAOYSA-N
XLogP2.75
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.74
LogP ≤ 52.75
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-chloro-1-(2-propan-2-ylsulfanylphenyl)pyrrolidin-2-one
CID 168687317
4-chloro-1-(2-ethylphenyl)pyrrolidin-2-one
CID 168687542
4-chloro-1-(2-dimethylphosphorylphenyl)pyrrolidin-2-one
CID 168687930
2-(4-chloro-2-oxopyrrolidin-1-yl)-N,N-dimethylbenzamide
CID 168687576
(3S)-1-(2-methylsulfanylphenyl)-6-oxopiperidine-3-carboxamide
CID 172908586
1-(2-bromo-3-fluorophenyl)-4-chloropyrrolidin-2-one
CID 168689808
4-chloro-1-(2-fluoro-3-pyridinyl)pyrrolidin-2-one
CID 168689859
4-chloro-1-(2-iodo-3-methylphenyl)pyrrolidin-2-one
CID 168688338
4-chloro-1-(6-methyl-2-pyridinyl)pyrrolidin-2-one
CID 168688343
4-chloro-1-pyridin-2-ylpyrrolidin-2-one
CID 168690022
4-chloro-1-[2-(dimethylamino)-3-pyridinyl]pyrrolidin-2-one
CID 168687595
4-(chloromethyl)-1-(2-propan-2-ylsulfanylphenyl)pyrrolidin-2-one
CID 168506995

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(2-methylsulfanylphenyl)pyrrolidin-2-one?
The IUPAC name of 4-chloro-1-(2-methylsulfanylphenyl)pyrrolidin-2-one (CID 168687946) is 4-chloro-1-(2-methylsulfanylphenyl)pyrrolidin-2-one.
What is the SMILES notation for 4-chloro-1-(2-methylsulfanylphenyl)pyrrolidin-2-one?
The canonical SMILES for 4-chloro-1-(2-methylsulfanylphenyl)pyrrolidin-2-one is CSc1ccccc1N1CC(Cl)CC1=O.
What is the InChIKey of 4-chloro-1-(2-methylsulfanylphenyl)pyrrolidin-2-one?
The InChIKey is MZKKZQUARDVAJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNOS/c1-15-10-5-3-2-4-9(10)13-7-8(12)6-11(13)14/h2-5,8H,6-7H2,1H3.
What are the key properties of 4-chloro-1-(2-methylsulfanylphenyl)pyrrolidin-2-one?
4-chloro-1-(2-methylsulfanylphenyl)pyrrolidin-2-one has a molecular weight of 241.74 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(2-methylsulfanylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 168687946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).