1-(4-pyrrolidin-1-ylbutyl)-4-(sulfanylmethyl)pyrrolidin-2-one

C13H24N2OS — CID 168670896

IUPAC1-(4-pyrrolidin-1-ylbutyl)-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESO=C1CC(CS)CN1CCCCN1CCCC1
InChIInChI=1S/C13H24N2OS/c16-13-9-12(11-17)10-15(13)8-4-3-7-14-5-1-2-6-14/h12,17H,1-11H2
InChIKeyVOIYBBXHMBMKTB-UHFFFAOYSA-N
MW256.41 g/mol
LogP1.64
Rot. Bonds6

About 1-(4-pyrrolidin-1-ylbutyl)-4-(sulfanylmethyl)pyrrolidin-2-one

1-(4-pyrrolidin-1-ylbutyl)-4-(sulfanylmethyl)pyrrolidin-2-one (PubChem CID 168670896) has the molecular formula C13H24N2OS and a molecular weight of 256.41 g/mol. Its IUPAC name is 1-(4-pyrrolidin-1-ylbutyl)-4-(sulfanylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(4-pyrrolidin-1-ylbutyl)-4-(sulfanylmethyl)pyrrolidin-2-one
PubChem CID168670896
Molecular FormulaC13H24N2OS
Molecular Weight256.41 g/mol
Exact Mass256.16
IUPAC Name1-(4-pyrrolidin-1-ylbutyl)-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESO=C1CC(CS)CN1CCCCN1CCCC1
InChIInChI=1S/C13H24N2OS/c16-13-9-12(11-17)10-15(13)8-4-3-7-14-5-1-2-6-14/h12,17H,1-11H2
InChIKeyVOIYBBXHMBMKTB-UHFFFAOYSA-N
XLogP1.64
TPSA23.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.41
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[5-oxo-1-(3-pyrrolidin-1-ylpropyl)pyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676412
4-(chloromethyl)-1-(2-piperidin-1-ylethyl)pyrrolidin-2-one
CID 168508249
1-[3-(azepan-1-yl)propyl]-4-ethenylpyrrolidin-2-one
CID 168685223
1-(3-ethenoxypropyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168669527
1-[2-(2-aminoethoxy)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670942
1-[2-(2-ethylpiperidin-1-yl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168669291
1-[3-(azepan-1-yl)propyl]-5-oxopyrrolidine-3-sulfonamide
CID 168718145
4-(azidomethyl)-1-[4-(4-methylpiperazin-1-yl)butyl]pyrrolidin-2-one
CID 168656232
(3R)-5-oxo-1-(2-piperidin-1-ylethyl)pyrrolidine-3-carboxylic acid
CID 29136485
[1-[4-(4-methylpiperidin-1-yl)butyl]-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168680737
1-[2-(2-chlorophenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670974
1-[2-[methyl(propan-2-yl)amino]ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168669654

Frequently Asked Questions

What is the IUPAC name of 1-(4-pyrrolidin-1-ylbutyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The IUPAC name of 1-(4-pyrrolidin-1-ylbutyl)-4-(sulfanylmethyl)pyrrolidin-2-one (CID 168670896) is 1-(4-pyrrolidin-1-ylbutyl)-4-(sulfanylmethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(4-pyrrolidin-1-ylbutyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The canonical SMILES for 1-(4-pyrrolidin-1-ylbutyl)-4-(sulfanylmethyl)pyrrolidin-2-one is O=C1CC(CS)CN1CCCCN1CCCC1.
What is the InChIKey of 1-(4-pyrrolidin-1-ylbutyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The InChIKey is VOIYBBXHMBMKTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2OS/c16-13-9-12(11-17)10-15(13)8-4-3-7-14-5-1-2-6-14/h12,17H,1-11H2.
What are the key properties of 1-(4-pyrrolidin-1-ylbutyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
1-(4-pyrrolidin-1-ylbutyl)-4-(sulfanylmethyl)pyrrolidin-2-one has a molecular weight of 256.41 g/mol, XLogP of 1.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-pyrrolidin-1-ylbutyl)-4-(sulfanylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 168670896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).