1-cyclopropyl-3-(oxan-4-ylmethylsulfanyl)pyrrolidin-2-one

C13H21NO2S — CID 84585858

IUPAC1-cyclopropyl-3-(oxan-4-ylmethylsulfanyl)pyrrolidin-2-one
SMILESO=C1C(SCC2CCOCC2)CCN1C1CC1
InChIInChI=1S/C13H21NO2S/c15-13-12(3-6-14(13)11-1-2-11)17-9-10-4-7-16-8-5-10/h10-12H,1-9H2
InChIKeyISJAALXSAUMDGS-UHFFFAOYSA-N
MW255.38 g/mol
LogP1.91
Rot. Bonds4

About 1-cyclopropyl-3-(oxan-4-ylmethylsulfanyl)pyrrolidin-2-one

1-cyclopropyl-3-(oxan-4-ylmethylsulfanyl)pyrrolidin-2-one (PubChem CID 84585858) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is 1-cyclopropyl-3-(oxan-4-ylmethylsulfanyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-cyclopropyl-3-(oxan-4-ylmethylsulfanyl)pyrrolidin-2-one
PubChem CID84585858
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC Name1-cyclopropyl-3-(oxan-4-ylmethylsulfanyl)pyrrolidin-2-one
SMILESO=C1C(SCC2CCOCC2)CCN1C1CC1
InChIInChI=1S/C13H21NO2S/c15-13-12(3-6-14(13)11-1-2-11)17-9-10-4-7-16-8-5-10/h10-12H,1-9H2
InChIKeyISJAALXSAUMDGS-UHFFFAOYSA-N
XLogP1.91
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-(oxan-4-ylmethylsulfanyl)pyrrolidin-2-one?
The IUPAC name of 1-cyclopropyl-3-(oxan-4-ylmethylsulfanyl)pyrrolidin-2-one (CID 84585858) is 1-cyclopropyl-3-(oxan-4-ylmethylsulfanyl)pyrrolidin-2-one.
What is the SMILES notation for 1-cyclopropyl-3-(oxan-4-ylmethylsulfanyl)pyrrolidin-2-one?
The canonical SMILES for 1-cyclopropyl-3-(oxan-4-ylmethylsulfanyl)pyrrolidin-2-one is O=C1C(SCC2CCOCC2)CCN1C1CC1.
What is the InChIKey of 1-cyclopropyl-3-(oxan-4-ylmethylsulfanyl)pyrrolidin-2-one?
The InChIKey is ISJAALXSAUMDGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S/c15-13-12(3-6-14(13)11-1-2-11)17-9-10-4-7-16-8-5-10/h10-12H,1-9H2.
What are the key properties of 1-cyclopropyl-3-(oxan-4-ylmethylsulfanyl)pyrrolidin-2-one?
1-cyclopropyl-3-(oxan-4-ylmethylsulfanyl)pyrrolidin-2-one has a molecular weight of 255.38 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-(oxan-4-ylmethylsulfanyl)pyrrolidin-2-one is sourced from PubChem (CID 84585858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).