4-chloro-1-(2-propan-2-ylsulfanylphenyl)pyrrolidin-2-one

C13H16ClNOS — CID 168687317

IUPAC4-chloro-1-(2-propan-2-ylsulfanylphenyl)pyrrolidin-2-one
SMILESCC(C)Sc1ccccc1N1CC(Cl)CC1=O
InChIInChI=1S/C13H16ClNOS/c1-9(2)17-12-6-4-3-5-11(12)15-8-10(14)7-13(15)16/h3-6,9-10H,7-8H2,1-2H3
InChIKeyMZMFUJTUSWEVTD-UHFFFAOYSA-N
MW269.80 g/mol
LogP3.53
Rot. Bonds3

About 4-chloro-1-(2-propan-2-ylsulfanylphenyl)pyrrolidin-2-one

4-chloro-1-(2-propan-2-ylsulfanylphenyl)pyrrolidin-2-one (PubChem CID 168687317) has the molecular formula C13H16ClNOS and a molecular weight of 269.80 g/mol. Its IUPAC name is 4-chloro-1-(2-propan-2-ylsulfanylphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-chloro-1-(2-propan-2-ylsulfanylphenyl)pyrrolidin-2-one
PubChem CID168687317
Molecular FormulaC13H16ClNOS
Molecular Weight269.80 g/mol
Exact Mass269.06
IUPAC Name4-chloro-1-(2-propan-2-ylsulfanylphenyl)pyrrolidin-2-one
SMILESCC(C)Sc1ccccc1N1CC(Cl)CC1=O
InChIInChI=1S/C13H16ClNOS/c1-9(2)17-12-6-4-3-5-11(12)15-8-10(14)7-13(15)16/h3-6,9-10H,7-8H2,1-2H3
InChIKeyMZMFUJTUSWEVTD-UHFFFAOYSA-N
XLogP3.53
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.80
LogP ≤ 53.53
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-methylsulfanylphenyl)pyrrolidin-2-one
CID 168687946
4-(chloromethyl)-1-(2-propan-2-ylsulfanylphenyl)pyrrolidin-2-one
CID 168506995
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
4-chloro-1-(2-iodo-3-methylphenyl)pyrrolidin-2-one
CID 168688338
4-chloro-1-pyridin-2-ylpyrrolidin-2-one
CID 168690022
4-chloro-1-[2-(dimethylamino)-3-pyridinyl]pyrrolidin-2-one
CID 168687595
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-(2,4-dimethylphenyl)pyrrolidin-2-one
CID 168688073
4-chloro-1-(3-propan-2-ylphenyl)pyrrolidin-2-one
CID 168687326

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(2-propan-2-ylsulfanylphenyl)pyrrolidin-2-one?
The IUPAC name of 4-chloro-1-(2-propan-2-ylsulfanylphenyl)pyrrolidin-2-one (CID 168687317) is 4-chloro-1-(2-propan-2-ylsulfanylphenyl)pyrrolidin-2-one.
What is the SMILES notation for 4-chloro-1-(2-propan-2-ylsulfanylphenyl)pyrrolidin-2-one?
The canonical SMILES for 4-chloro-1-(2-propan-2-ylsulfanylphenyl)pyrrolidin-2-one is CC(C)Sc1ccccc1N1CC(Cl)CC1=O.
What is the InChIKey of 4-chloro-1-(2-propan-2-ylsulfanylphenyl)pyrrolidin-2-one?
The InChIKey is MZMFUJTUSWEVTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNOS/c1-9(2)17-12-6-4-3-5-11(12)15-8-10(14)7-13(15)16/h3-6,9-10H,7-8H2,1-2H3.
What are the key properties of 4-chloro-1-(2-propan-2-ylsulfanylphenyl)pyrrolidin-2-one?
4-chloro-1-(2-propan-2-ylsulfanylphenyl)pyrrolidin-2-one has a molecular weight of 269.80 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(2-propan-2-ylsulfanylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 168687317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).