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

C13H17NOS — CID 168707660

IUPAC1-[1-(4-methylphenyl)ethyl]-4-sulfanylpyrrolidin-2-one
SMILESCc1ccc(C(C)N2CC(S)CC2=O)cc1
InChIInChI=1S/C13H17NOS/c1-9-3-5-11(6-4-9)10(2)14-8-12(16)7-13(14)15/h3-6,10,12,16H,7-8H2,1-2H3
InChIKeyQFZXLZYYELLQFF-UHFFFAOYSA-N
MW235.35 g/mol
LogP2.59
Rot. Bonds2

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

1-[1-(4-methylphenyl)ethyl]-4-sulfanylpyrrolidin-2-one (PubChem CID 168707660) has the molecular formula C13H17NOS and a molecular weight of 235.35 g/mol. Its IUPAC name is 1-[1-(4-methylphenyl)ethyl]-4-sulfanylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[1-(4-methylphenyl)ethyl]-4-sulfanylpyrrolidin-2-one
PubChem CID168707660
Molecular FormulaC13H17NOS
Molecular Weight235.35 g/mol
Exact Mass235.10
IUPAC Name1-[1-(4-methylphenyl)ethyl]-4-sulfanylpyrrolidin-2-one
SMILESCc1ccc(C(C)N2CC(S)CC2=O)cc1
InChIInChI=1S/C13H17NOS/c1-9-3-5-11(6-4-9)10(2)14-8-12(16)7-13(14)15/h3-6,10,12,16H,7-8H2,1-2H3
InChIKeyQFZXLZYYELLQFF-UHFFFAOYSA-N
XLogP2.59
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 52.59
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-[(1S)-1-(4-bromophenyl)ethyl]-4-sulfanylpyrrolidin-2-one
CID 168707754
1-[1-(4-chlorophenyl)ethyl]-4-sulfanylpyrrolidin-2-one
CID 168707640
1-[1-(3,4-dimethylphenyl)ethyl]-4-sulfanylpyrrolidin-2-one
CID 168707654
5-oxo-1-[1-(4-sulfanylphenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 144786464
1-[1-(4-chlorophenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168669235
1-[1-(4-hydroxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168690179
1-[1-(4-tert-butylphenyl)ethyl]-4-chloropyrrolidin-2-one
CID 168686900
4-[amino-(4-methylphenyl)methyl]-1-propan-2-ylpyrrolidin-2-one
CID 82175887
4-methyl-1-[(1S)-1-phenylethyl]piperidin-2-one
CID 53382448
1-(4-propan-2-ylphenyl)-4-sulfanylpyrrolidin-2-one
CID 168708079
1-pentan-3-yl-4-sulfanylpyrrolidin-2-one
CID 168708150
2-(4-hydroxyphenyl)-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)acetic acid
CID 168707779

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-methylphenyl)ethyl]-4-sulfanylpyrrolidin-2-one?
The IUPAC name of 1-[1-(4-methylphenyl)ethyl]-4-sulfanylpyrrolidin-2-one (CID 168707660) is 1-[1-(4-methylphenyl)ethyl]-4-sulfanylpyrrolidin-2-one.
What is the SMILES notation for 1-[1-(4-methylphenyl)ethyl]-4-sulfanylpyrrolidin-2-one?
The canonical SMILES for 1-[1-(4-methylphenyl)ethyl]-4-sulfanylpyrrolidin-2-one is Cc1ccc(C(C)N2CC(S)CC2=O)cc1.
What is the InChIKey of 1-[1-(4-methylphenyl)ethyl]-4-sulfanylpyrrolidin-2-one?
The InChIKey is QFZXLZYYELLQFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NOS/c1-9-3-5-11(6-4-9)10(2)14-8-12(16)7-13(14)15/h3-6,10,12,16H,7-8H2,1-2H3.
What are the key properties of 1-[1-(4-methylphenyl)ethyl]-4-sulfanylpyrrolidin-2-one?
1-[1-(4-methylphenyl)ethyl]-4-sulfanylpyrrolidin-2-one has a molecular weight of 235.35 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-methylphenyl)ethyl]-4-sulfanylpyrrolidin-2-one is sourced from PubChem (CID 168707660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).