1-[2-ethyl-2-(sulfanylmethyl)butyl]-4-propylpyrrolidin-2-one

C14H27NOS — CID 104512885

IUPAC1-[2-ethyl-2-(sulfanylmethyl)butyl]-4-propylpyrrolidin-2-one
SMILESCCCC1CC(=O)N(CC(CC)(CC)CS)C1
InChIInChI=1S/C14H27NOS/c1-4-7-12-8-13(16)15(9-12)10-14(5-2,6-3)11-17/h12,17H,4-11H2,1-3H3
InChIKeyXDACTOBGKKVBCW-UHFFFAOYSA-N
MW257.44 g/mol
LogP3.37
Rot. Bonds7

About 1-[2-ethyl-2-(sulfanylmethyl)butyl]-4-propylpyrrolidin-2-one

1-[2-ethyl-2-(sulfanylmethyl)butyl]-4-propylpyrrolidin-2-one (PubChem CID 104512885) has the molecular formula C14H27NOS and a molecular weight of 257.44 g/mol. Its IUPAC name is 1-[2-ethyl-2-(sulfanylmethyl)butyl]-4-propylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-ethyl-2-(sulfanylmethyl)butyl]-4-propylpyrrolidin-2-one
PubChem CID104512885
Molecular FormulaC14H27NOS
Molecular Weight257.44 g/mol
Exact Mass257.18
IUPAC Name1-[2-ethyl-2-(sulfanylmethyl)butyl]-4-propylpyrrolidin-2-one
SMILESCCCC1CC(=O)N(CC(CC)(CC)CS)C1
InChIInChI=1S/C14H27NOS/c1-4-7-12-8-13(16)15(9-12)10-14(5-2,6-3)11-17/h12,17H,4-11H2,1-3H3
InChIKeyXDACTOBGKKVBCW-UHFFFAOYSA-N
XLogP3.37
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.44
LogP ≤ 53.37
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

2,2-dimethyl-3-(2-oxo-4-propylpyrrolidin-1-yl)propanoic acid
CID 104511137
4-propyl-1-[2-(sulfanylmethyl)prop-2-enyl]pyrrolidin-2-one
CID 103074087
1-(3-methyl-5-sulfanylpentyl)-4-propylpyrrolidin-2-one
CID 104512882
potassium trifluoro-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]boranuide
CID 104512875
methyl 2-(2-oxo-4-propylpyrrolidin-1-yl)acetate
CID 104511120
1-(2-hydroxy-3-methoxy-3-methylbutyl)-4-propylpyrrolidin-2-one
CID 114228792
1-(4-oxopentyl)-4-propylpyrrolidin-2-one
CID 104512085
1-(2-ethylphosphanyl-2-oxoethyl)-4-propylpyrrolidin-2-one
CID 143347806
1-(4-aminopentyl)-4-propylpyrrolidin-2-one
CID 104511377
1-[3-(methylamino)butyl]-4-propylpyrrolidin-2-one
CID 104511344
1-(2,2-dimethylbutyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 103465010
1-[[4-(aminomethyl)phenyl]methyl]-4-propylpyrrolidin-2-one
CID 104510978

Frequently Asked Questions

What is the IUPAC name of 1-[2-ethyl-2-(sulfanylmethyl)butyl]-4-propylpyrrolidin-2-one?
The IUPAC name of 1-[2-ethyl-2-(sulfanylmethyl)butyl]-4-propylpyrrolidin-2-one (CID 104512885) is 1-[2-ethyl-2-(sulfanylmethyl)butyl]-4-propylpyrrolidin-2-one.
What is the SMILES notation for 1-[2-ethyl-2-(sulfanylmethyl)butyl]-4-propylpyrrolidin-2-one?
The canonical SMILES for 1-[2-ethyl-2-(sulfanylmethyl)butyl]-4-propylpyrrolidin-2-one is CCCC1CC(=O)N(CC(CC)(CC)CS)C1.
What is the InChIKey of 1-[2-ethyl-2-(sulfanylmethyl)butyl]-4-propylpyrrolidin-2-one?
The InChIKey is XDACTOBGKKVBCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NOS/c1-4-7-12-8-13(16)15(9-12)10-14(5-2,6-3)11-17/h12,17H,4-11H2,1-3H3.
What are the key properties of 1-[2-ethyl-2-(sulfanylmethyl)butyl]-4-propylpyrrolidin-2-one?
1-[2-ethyl-2-(sulfanylmethyl)butyl]-4-propylpyrrolidin-2-one has a molecular weight of 257.44 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-ethyl-2-(sulfanylmethyl)butyl]-4-propylpyrrolidin-2-one is sourced from PubChem (CID 104512885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).