1-(3-methyl-5-sulfanylpentyl)-4-propylpyrrolidin-2-one

C13H25NOS — CID 104512882

IUPAC1-(3-methyl-5-sulfanylpentyl)-4-propylpyrrolidin-2-one
SMILESCCCC1CC(=O)N(CCC(C)CCS)C1
InChIInChI=1S/C13H25NOS/c1-3-4-12-9-13(15)14(10-12)7-5-11(2)6-8-16/h11-12,16H,3-10H2,1-2H3
InChIKeyYAIUZHVHUXIGOA-UHFFFAOYSA-N
MW243.42 g/mol
LogP2.98
Rot. Bonds7

About 1-(3-methyl-5-sulfanylpentyl)-4-propylpyrrolidin-2-one

1-(3-methyl-5-sulfanylpentyl)-4-propylpyrrolidin-2-one (PubChem CID 104512882) has the molecular formula C13H25NOS and a molecular weight of 243.42 g/mol. Its IUPAC name is 1-(3-methyl-5-sulfanylpentyl)-4-propylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(3-methyl-5-sulfanylpentyl)-4-propylpyrrolidin-2-one
PubChem CID104512882
Molecular FormulaC13H25NOS
Molecular Weight243.42 g/mol
Exact Mass243.17
IUPAC Name1-(3-methyl-5-sulfanylpentyl)-4-propylpyrrolidin-2-one
SMILESCCCC1CC(=O)N(CCC(C)CCS)C1
InChIInChI=1S/C13H25NOS/c1-3-4-12-9-13(15)14(10-12)7-5-11(2)6-8-16/h11-12,16H,3-10H2,1-2H3
InChIKeyYAIUZHVHUXIGOA-UHFFFAOYSA-N
XLogP2.98
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.42
LogP ≤ 52.98
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-[3-(methylamino)butyl]-4-propylpyrrolidin-2-one
CID 104511344
1-(4-aminopentyl)-4-propylpyrrolidin-2-one
CID 104511377
4-propyl-1-[2-(sulfanylmethyl)prop-2-enyl]pyrrolidin-2-one
CID 103074087
1-(4-oxopentyl)-4-propylpyrrolidin-2-one
CID 104512085
1-[2-ethyl-2-(sulfanylmethyl)butyl]-4-propylpyrrolidin-2-one
CID 104512885
methyl 2-(2-oxo-4-propylpyrrolidin-1-yl)acetate
CID 104511120
3-(2-oxo-4-propylpyrrolidin-1-yl)propanehydrazide
CID 104512815
potassium trifluoro-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]boranuide
CID 104512875
methyl 4-[(4R)-2-oxo-4-propylpyrrolidin-1-yl]butanoate
CID 174899063
1-(2-ethylphosphanyl-2-oxoethyl)-4-propylpyrrolidin-2-one
CID 143347806
1-[[4-(aminomethyl)phenyl]methyl]-4-propylpyrrolidin-2-one
CID 104510978
1-[2-hydroxy-3-(methylamino)propyl]-4-propylpyrrolidin-2-one
CID 104511593

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-5-sulfanylpentyl)-4-propylpyrrolidin-2-one?
The IUPAC name of 1-(3-methyl-5-sulfanylpentyl)-4-propylpyrrolidin-2-one (CID 104512882) is 1-(3-methyl-5-sulfanylpentyl)-4-propylpyrrolidin-2-one.
What is the SMILES notation for 1-(3-methyl-5-sulfanylpentyl)-4-propylpyrrolidin-2-one?
The canonical SMILES for 1-(3-methyl-5-sulfanylpentyl)-4-propylpyrrolidin-2-one is CCCC1CC(=O)N(CCC(C)CCS)C1.
What is the InChIKey of 1-(3-methyl-5-sulfanylpentyl)-4-propylpyrrolidin-2-one?
The InChIKey is YAIUZHVHUXIGOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NOS/c1-3-4-12-9-13(15)14(10-12)7-5-11(2)6-8-16/h11-12,16H,3-10H2,1-2H3.
What are the key properties of 1-(3-methyl-5-sulfanylpentyl)-4-propylpyrrolidin-2-one?
1-(3-methyl-5-sulfanylpentyl)-4-propylpyrrolidin-2-one has a molecular weight of 243.42 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-5-sulfanylpentyl)-4-propylpyrrolidin-2-one is sourced from PubChem (CID 104512882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).