1-[1-(4-chlorophenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one

C13H16ClNOS — CID 168669235

IUPAC1-[1-(4-chlorophenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESCC(c1ccc(Cl)cc1)N1CC(CS)CC1=O
InChIInChI=1S/C13H16ClNOS/c1-9(11-2-4-12(14)5-3-11)15-7-10(8-17)6-13(15)16/h2-5,9-10,17H,6-8H2,1H3
InChIKeyQTNPVOCGSKOASC-UHFFFAOYSA-N
MW269.80 g/mol
LogP3.18
Rot. Bonds3

About 1-[1-(4-chlorophenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one

1-[1-(4-chlorophenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one (PubChem CID 168669235) has the molecular formula C13H16ClNOS and a molecular weight of 269.80 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-[1-(4-chlorophenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one
PubChem CID168669235
Molecular FormulaC13H16ClNOS
Molecular Weight269.80 g/mol
Exact Mass269.06
IUPAC Name1-[1-(4-chlorophenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESCC(c1ccc(Cl)cc1)N1CC(CS)CC1=O
InChIInChI=1S/C13H16ClNOS/c1-9(11-2-4-12(14)5-3-11)15-7-10(8-17)6-13(15)16/h2-5,9-10,17H,6-8H2,1H3
InChIKeyQTNPVOCGSKOASC-UHFFFAOYSA-N
XLogP3.18
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.80
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-[1-(3,4-difluorophenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168669233
1-[1-(4-chlorophenyl)ethyl]-4-sulfanylpyrrolidin-2-one
CID 168707640
4-(bromomethyl)-1-[(1S)-1-(4-bromophenyl)ethyl]pyrrolidin-2-one
CID 168503355
1-[1-(2-methoxyphenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168669244
4-(chloromethyl)-1-[1-(3-chlorophenyl)ethyl]pyrrolidin-2-one
CID 168506584
4-(aminomethyl)-1-[1-(3,4-dichlorophenyl)ethyl]pyrrolidin-2-one
CID 168658795
1-(1-naphthalen-1-ylethyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168669260
(4S)-4-(bromomethyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one
CID 24813930
[1-[1-(4-ethylphenyl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168672553
4-(hydroxymethyl)-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
CID 163594189
1-[1-(4-methylphenyl)ethyl]-4-sulfanylpyrrolidin-2-one
CID 168707660
5-oxo-1-[1-(4-sulfanylphenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 144786464

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chlorophenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one?
The IUPAC name of 1-[1-(4-chlorophenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one (CID 168669235) is 1-[1-(4-chlorophenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-[1-(4-chlorophenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one?
The canonical SMILES for 1-[1-(4-chlorophenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one is CC(c1ccc(Cl)cc1)N1CC(CS)CC1=O.
What is the InChIKey of 1-[1-(4-chlorophenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one?
The InChIKey is QTNPVOCGSKOASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNOS/c1-9(11-2-4-12(14)5-3-11)15-7-10(8-17)6-13(15)16/h2-5,9-10,17H,6-8H2,1H3.
What are the key properties of 1-[1-(4-chlorophenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one?
1-[1-(4-chlorophenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one has a molecular weight of 269.80 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chlorophenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 168669235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).