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

C13H16ClNOS — CID 168670974

IUPAC1-[2-(2-chlorophenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESO=C1CC(CS)CN1CCc1ccccc1Cl
InChIInChI=1S/C13H16ClNOS/c14-12-4-2-1-3-11(12)5-6-15-8-10(9-17)7-13(15)16/h1-4,10,17H,5-9H2
InChIKeyTVPSJBOXXCQXPD-UHFFFAOYSA-N
MW269.80 g/mol
LogP2.66
Rot. Bonds4

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

1-[2-(2-chlorophenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one (PubChem CID 168670974) has the molecular formula C13H16ClNOS and a molecular weight of 269.80 g/mol. Its IUPAC name is 1-[2-(2-chlorophenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-(2-chlorophenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one
PubChem CID168670974
Molecular FormulaC13H16ClNOS
Molecular Weight269.80 g/mol
Exact Mass269.06
IUPAC Name1-[2-(2-chlorophenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESO=C1CC(CS)CN1CCc1ccccc1Cl
InChIInChI=1S/C13H16ClNOS/c14-12-4-2-1-3-11(12)5-6-15-8-10(9-17)7-13(15)16/h1-4,10,17H,5-9H2
InChIKeyTVPSJBOXXCQXPD-UHFFFAOYSA-N
XLogP2.66
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.80
LogP ≤ 52.66
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-(2-naphthalen-1-ylethyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671011
1-[2-(2-chlorophenyl)ethyl]-4-ethynylpyrrolidin-2-one
CID 168501653
1-[2-(2-chlorophenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl chloride
CID 168712089
1-[2-(1H-indol-7-yl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670983
1-(2-isoquinolin-5-ylethyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670980
4-(chloromethyl)-1-[2-(2,5-dichlorophenyl)ethyl]pyrrolidin-2-one
CID 168508277
4-(chloromethyl)-1-[2-(2,4-dichlorophenyl)ethyl]pyrrolidin-2-one
CID 168508293
1-[(2-pyrrolidin-1-ylphenyl)methyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671103
1-[2-(4-propan-2-ylphenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168669677
4-(aminomethyl)-1-[2-(2-hydroxyphenyl)ethyl]pyrrolidin-2-one
CID 168660240
1-[2-(3-methylphenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670676
4-amino-1-[2-(2,5-dichlorophenyl)ethyl]pyrrolidin-2-one
CID 168700170

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chlorophenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one?
The IUPAC name of 1-[2-(2-chlorophenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one (CID 168670974) is 1-[2-(2-chlorophenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-[2-(2-chlorophenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one?
The canonical SMILES for 1-[2-(2-chlorophenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one is O=C1CC(CS)CN1CCc1ccccc1Cl.
What is the InChIKey of 1-[2-(2-chlorophenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one?
The InChIKey is TVPSJBOXXCQXPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNOS/c14-12-4-2-1-3-11(12)5-6-15-8-10(9-17)7-13(15)16/h1-4,10,17H,5-9H2.
What are the key properties of 1-[2-(2-chlorophenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one?
1-[2-(2-chlorophenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one has a molecular weight of 269.80 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chlorophenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 168670974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).