1-[1-(4-chlorophenyl)ethyl]-4-sulfanylpyrrolidin-2-one

C12H14ClNOS — CID 168707640

IUPAC1-[1-(4-chlorophenyl)ethyl]-4-sulfanylpyrrolidin-2-one
SMILESCC(c1ccc(Cl)cc1)N1CC(S)CC1=O
InChIInChI=1S/C12H14ClNOS/c1-8(9-2-4-10(13)5-3-9)14-7-11(16)6-12(14)15/h2-5,8,11,16H,6-7H2,1H3
InChIKeyUVANIJJKLPLTHP-UHFFFAOYSA-N
MW255.77 g/mol
LogP2.93
Rot. Bonds2

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

1-[1-(4-chlorophenyl)ethyl]-4-sulfanylpyrrolidin-2-one (PubChem CID 168707640) has the molecular formula C12H14ClNOS and a molecular weight of 255.77 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)ethyl]-4-sulfanylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[1-(4-chlorophenyl)ethyl]-4-sulfanylpyrrolidin-2-one
PubChem CID168707640
Molecular FormulaC12H14ClNOS
Molecular Weight255.77 g/mol
Exact Mass255.05
IUPAC Name1-[1-(4-chlorophenyl)ethyl]-4-sulfanylpyrrolidin-2-one
SMILESCC(c1ccc(Cl)cc1)N1CC(S)CC1=O
InChIInChI=1S/C12H14ClNOS/c1-8(9-2-4-10(13)5-3-9)14-7-11(16)6-12(14)15/h2-5,8,11,16H,6-7H2,1H3
InChIKeyUVANIJJKLPLTHP-UHFFFAOYSA-N
XLogP2.93
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.77
LogP ≤ 52.93
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-(4-methylphenyl)ethyl]-4-sulfanylpyrrolidin-2-one
CID 168707660
1-[(1S)-1-(4-bromophenyl)ethyl]-4-sulfanylpyrrolidin-2-one
CID 168707754
1-[1-(4-chlorophenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168669235
1-[1-(3,4-dimethylphenyl)ethyl]-4-sulfanylpyrrolidin-2-one
CID 168707654
1-(4-propan-2-ylphenyl)-4-sulfanylpyrrolidin-2-one
CID 168708079
1-[1-(4-tert-butylphenyl)ethyl]-4-chloropyrrolidin-2-one
CID 168686900
N-(4-chlorophenyl)-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide
CID 2964380
5-oxo-1-[1-(4-sulfanylphenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 144786464
1-[1-(3,4-difluorophenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168669233
3-bromo-1-[1-(4-chlorophenyl)ethyl]pyrrolidine-2,5-dione
CID 67935768
1-[(1S)-1-(4-chlorophenyl)ethyl]-4-(2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl)pyrrolidin-2-one
CID 166279032
1-[(1S)-1-(4-bromophenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl chloride
CID 168710964

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chlorophenyl)ethyl]-4-sulfanylpyrrolidin-2-one?
The IUPAC name of 1-[1-(4-chlorophenyl)ethyl]-4-sulfanylpyrrolidin-2-one (CID 168707640) is 1-[1-(4-chlorophenyl)ethyl]-4-sulfanylpyrrolidin-2-one.
What is the SMILES notation for 1-[1-(4-chlorophenyl)ethyl]-4-sulfanylpyrrolidin-2-one?
The canonical SMILES for 1-[1-(4-chlorophenyl)ethyl]-4-sulfanylpyrrolidin-2-one is CC(c1ccc(Cl)cc1)N1CC(S)CC1=O.
What is the InChIKey of 1-[1-(4-chlorophenyl)ethyl]-4-sulfanylpyrrolidin-2-one?
The InChIKey is UVANIJJKLPLTHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNOS/c1-8(9-2-4-10(13)5-3-9)14-7-11(16)6-12(14)15/h2-5,8,11,16H,6-7H2,1H3.
What are the key properties of 1-[1-(4-chlorophenyl)ethyl]-4-sulfanylpyrrolidin-2-one?
1-[1-(4-chlorophenyl)ethyl]-4-sulfanylpyrrolidin-2-one has a molecular weight of 255.77 g/mol, XLogP of 2.93, 2 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-sulfanylpyrrolidin-2-one is sourced from PubChem (CID 168707640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).