1-[2-(2-aminoethoxy)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one

C9H18N2O2S — CID 168670942

IUPAC1-[2-(2-aminoethoxy)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESNCCOCCN1CC(CS)CC1=O
InChIInChI=1S/C9H18N2O2S/c10-1-3-13-4-2-11-6-8(7-14)5-9(11)12/h8,14H,1-7,10H2
InChIKeyFGCROMOIURODJH-UHFFFAOYSA-N
MW218.32 g/mol
LogP-0.26
Rot. Bonds6

About 1-[2-(2-aminoethoxy)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one

1-[2-(2-aminoethoxy)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one (PubChem CID 168670942) has the molecular formula C9H18N2O2S and a molecular weight of 218.32 g/mol. Its IUPAC name is 1-[2-(2-aminoethoxy)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-(2-aminoethoxy)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one
PubChem CID168670942
Molecular FormulaC9H18N2O2S
Molecular Weight218.32 g/mol
Exact Mass218.11
IUPAC Name1-[2-(2-aminoethoxy)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESNCCOCCN1CC(CS)CC1=O
InChIInChI=1S/C9H18N2O2S/c10-1-3-13-4-2-11-6-8(7-14)5-9(11)12/h8,14H,1-7,10H2
InChIKeyFGCROMOIURODJH-UHFFFAOYSA-N
XLogP-0.26
TPSA55.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-ethynylpyrrolidin-2-one
CID 168501623
1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-5-oxopyrrolidine-3-sulfonamide
CID 168718184
1-(4-pyrrolidin-1-ylbutyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670896
1-(3-ethenoxypropyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168669527
1-[2-[methyl(propan-2-yl)amino]ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168669654
4-(chloromethyl)-1-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]pyrrolidin-2-one
CID 168508268
1-(2-aminopropyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168669215
1-[[4-(aminomethyl)phenyl]methyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671137
1-(3-aminopropyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168508223
1-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-sulfanylpyrrolidin-2-one
CID 168709349
1-[2-(2-chlorophenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670974
1-[(2,6-difluorophenyl)methyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671051

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-aminoethoxy)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one?
The IUPAC name of 1-[2-(2-aminoethoxy)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one (CID 168670942) is 1-[2-(2-aminoethoxy)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-[2-(2-aminoethoxy)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one?
The canonical SMILES for 1-[2-(2-aminoethoxy)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one is NCCOCCN1CC(CS)CC1=O.
What is the InChIKey of 1-[2-(2-aminoethoxy)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one?
The InChIKey is FGCROMOIURODJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O2S/c10-1-3-13-4-2-11-6-8(7-14)5-9(11)12/h8,14H,1-7,10H2.
What are the key properties of 1-[2-(2-aminoethoxy)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one?
1-[2-(2-aminoethoxy)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one has a molecular weight of 218.32 g/mol, XLogP of -0.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-aminoethoxy)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 168670942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).