1-(5-chloro-2-methylsulfanylphenyl)-4-ethynylpyrrolidin-2-one

C13H12ClNOS — CID 168500978

IUPAC1-(5-chloro-2-methylsulfanylphenyl)-4-ethynylpyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2cc(Cl)ccc2SC)C1
InChIInChI=1S/C13H12ClNOS/c1-3-9-6-13(16)15(8-9)11-7-10(14)4-5-12(11)17-2/h1,4-5,7,9H,6,8H2,2H3
InChIKeyJKOQNRGCKDNXDP-UHFFFAOYSA-N
MW265.76 g/mol
LogP3.05
Rot. Bonds2

About 1-(5-chloro-2-methylsulfanylphenyl)-4-ethynylpyrrolidin-2-one

1-(5-chloro-2-methylsulfanylphenyl)-4-ethynylpyrrolidin-2-one (PubChem CID 168500978) has the molecular formula C13H12ClNOS and a molecular weight of 265.76 g/mol. Its IUPAC name is 1-(5-chloro-2-methylsulfanylphenyl)-4-ethynylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(5-chloro-2-methylsulfanylphenyl)-4-ethynylpyrrolidin-2-one
PubChem CID168500978
Molecular FormulaC13H12ClNOS
Molecular Weight265.76 g/mol
Exact Mass265.03
IUPAC Name1-(5-chloro-2-methylsulfanylphenyl)-4-ethynylpyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2cc(Cl)ccc2SC)C1
InChIInChI=1S/C13H12ClNOS/c1-3-9-6-13(16)15(8-9)11-7-10(14)4-5-12(11)17-2/h1,4-5,7,9H,6,8H2,2H3
InChIKeyJKOQNRGCKDNXDP-UHFFFAOYSA-N
XLogP3.05
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.76
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(5-chloro-2-hydroxyphenyl)-4-ethynylpyrrolidin-2-one
CID 168502101
1-(5-chloro-2-methylsulfanylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670299
5-chloro-2-(4-ethynyl-2-oxopyrrolidin-1-yl)benzonitrile
CID 168502365
1-(2-chloro-4,5-difluorophenyl)-4-ethynylpyrrolidin-2-one
CID 168502070
1-(4-chloro-2-fluoro-5-hydroxyphenyl)-4-ethynylpyrrolidin-2-one
CID 168501973
1-(2-chloro-4-hydroxyphenyl)-4-ethynylpyrrolidin-2-one
CID 168502395
1-(3-chloro-5-methylphenyl)-4-ethynylpyrrolidin-2-one
CID 168501294
1-(5-chloro-2-methoxy-4-methylphenyl)-4-ethynylpyrrolidin-2-one
CID 168501063
1-(5-chloro-2-methylsulfanylphenyl)pyrrolidine
CID 59540946
1-(2-chloro-6-fluorophenyl)-4-ethynylpyrrolidin-2-one
CID 168501997
1-(4-bromo-2-fluoro-5-methylphenyl)-4-ethynylpyrrolidin-2-one
CID 168501058
1-(3-bromo-4-fluorophenyl)-4-ethynylpyrrolidin-2-one
CID 168502147

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methylsulfanylphenyl)-4-ethynylpyrrolidin-2-one?
The IUPAC name of 1-(5-chloro-2-methylsulfanylphenyl)-4-ethynylpyrrolidin-2-one (CID 168500978) is 1-(5-chloro-2-methylsulfanylphenyl)-4-ethynylpyrrolidin-2-one.
What is the SMILES notation for 1-(5-chloro-2-methylsulfanylphenyl)-4-ethynylpyrrolidin-2-one?
The canonical SMILES for 1-(5-chloro-2-methylsulfanylphenyl)-4-ethynylpyrrolidin-2-one is C#CC1CC(=O)N(c2cc(Cl)ccc2SC)C1.
What is the InChIKey of 1-(5-chloro-2-methylsulfanylphenyl)-4-ethynylpyrrolidin-2-one?
The InChIKey is JKOQNRGCKDNXDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNOS/c1-3-9-6-13(16)15(8-9)11-7-10(14)4-5-12(11)17-2/h1,4-5,7,9H,6,8H2,2H3.
What are the key properties of 1-(5-chloro-2-methylsulfanylphenyl)-4-ethynylpyrrolidin-2-one?
1-(5-chloro-2-methylsulfanylphenyl)-4-ethynylpyrrolidin-2-one has a molecular weight of 265.76 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methylsulfanylphenyl)-4-ethynylpyrrolidin-2-one is sourced from PubChem (CID 168500978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).