1-(2-ethyl-6-methylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one

C14H19NOS — CID 168669897

IUPAC1-(2-ethyl-6-methylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESCCc1cccc(C)c1N1CC(CS)CC1=O
InChIInChI=1S/C14H19NOS/c1-3-12-6-4-5-10(2)14(12)15-8-11(9-17)7-13(15)16/h4-6,11,17H,3,7-9H2,1-2H3
InChIKeyZYLNPZAOQJYCEY-UHFFFAOYSA-N
MW249.38 g/mol
LogP2.84
Rot. Bonds3

About 1-(2-ethyl-6-methylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one

1-(2-ethyl-6-methylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one (PubChem CID 168669897) has the molecular formula C14H19NOS and a molecular weight of 249.38 g/mol. Its IUPAC name is 1-(2-ethyl-6-methylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(2-ethyl-6-methylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
PubChem CID168669897
Molecular FormulaC14H19NOS
Molecular Weight249.38 g/mol
Exact Mass249.12
IUPAC Name1-(2-ethyl-6-methylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESCCc1cccc(C)c1N1CC(CS)CC1=O
InChIInChI=1S/C14H19NOS/c1-3-12-6-4-5-10(2)14(12)15-8-11(9-17)7-13(15)16/h4-6,11,17H,3,7-9H2,1-2H3
InChIKeyZYLNPZAOQJYCEY-UHFFFAOYSA-N
XLogP2.84
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 52.84
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-fluoro-6-methylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670683
4-(bromomethyl)-1-(2,6-diethylphenyl)pyrrolidin-2-one
CID 168503911
1-[2,6-di(propan-2-yl)phenyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168669679
1-(2,6-dichlorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671276
1-(2,6-dibromophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671218
4-(azepane-1-carbonyl)-1-(2-ethyl-6-methylphenyl)pyrrolidin-2-one
CID 113186430
S-[[1-[2-(hydroxymethyl)-6-methylphenyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667352
1-(2-amino-6-fluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672168
1-(2-ethyl-6-methylphenyl)-4-(4-methylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 113186377
N-(2,6-dichlorophenyl)-1-(2-ethyl-6-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 113186499
4-chloro-1-[2-(hydroxymethyl)-6-methylphenyl]pyrrolidin-2-one
CID 168688327
1-phenyl-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672207

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-6-methylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The IUPAC name of 1-(2-ethyl-6-methylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one (CID 168669897) is 1-(2-ethyl-6-methylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(2-ethyl-6-methylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The canonical SMILES for 1-(2-ethyl-6-methylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one is CCc1cccc(C)c1N1CC(CS)CC1=O.
What is the InChIKey of 1-(2-ethyl-6-methylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The InChIKey is ZYLNPZAOQJYCEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NOS/c1-3-12-6-4-5-10(2)14(12)15-8-11(9-17)7-13(15)16/h4-6,11,17H,3,7-9H2,1-2H3.
What are the key properties of 1-(2-ethyl-6-methylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
1-(2-ethyl-6-methylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one has a molecular weight of 249.38 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethyl-6-methylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 168669897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).