S-[[1-[3-(dibutylamino)propyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate

C18H34N2O2S — CID 168666432

IUPACS-[[1-[3-(dibutylamino)propyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCCCCN(CCCC)CCCN1CC(CSC(C)=O)CC1=O
InChIInChI=1S/C18H34N2O2S/c1-4-6-9-19(10-7-5-2)11-8-12-20-14-17(13-18(20)22)15-23-16(3)21/h17H,4-15H2,1-3H3
InChIKeyAMSPEQXZMZLCEY-UHFFFAOYSA-N
MW342.55 g/mol
LogP3.41
Rot. Bonds12

About S-[[1-[3-(dibutylamino)propyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate

S-[[1-[3-(dibutylamino)propyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate (PubChem CID 168666432) has the molecular formula C18H34N2O2S and a molecular weight of 342.55 g/mol. Its IUPAC name is S-[[1-[3-(dibutylamino)propyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[1-[3-(dibutylamino)propyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
PubChem CID168666432
Molecular FormulaC18H34N2O2S
Molecular Weight342.55 g/mol
Exact Mass342.23
IUPAC NameS-[[1-[3-(dibutylamino)propyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCCCCN(CCCC)CCCN1CC(CSC(C)=O)CC1=O
InChIInChI=1S/C18H34N2O2S/c1-4-6-9-19(10-7-5-2)11-8-12-20-14-17(13-18(20)22)15-23-16(3)21/h17H,4-15H2,1-3H3
InChIKeyAMSPEQXZMZLCEY-UHFFFAOYSA-N
XLogP3.41
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.55
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-[(1-octyl-5-oxopyrrolidin-3-yl)methyl] ethanethioate
CID 168666425
S-[[1-(4-hydroxybutyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667570
S-[[1-(5-hydroxy-4,4-dimethylpentyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666299
S-[[1-[3-(2-methoxyethoxy)propyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666770
4-(hydroxymethyl)-1-undecylpyrrolidin-2-one
CID 175080693
S-[[1-[5-(diethylamino)pentan-2-yl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168665979
4-amino-1-[3-(dipropylamino)propyl]pyrrolidin-2-one
CID 168699218
S-[[1-[2-(1H-imidazol-2-yl)ethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667707
S-[[1-[3-(dimethylamino)-2,2-dimethylpropyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666302
S-[[1-(2,2-diphenylethyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667531
S-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667330
S-[[1-[2-(2,4-dimethylphenyl)ethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667271

Frequently Asked Questions

What is the IUPAC name of S-[[1-[3-(dibutylamino)propyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The IUPAC name of S-[[1-[3-(dibutylamino)propyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate (CID 168666432) is S-[[1-[3-(dibutylamino)propyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[1-[3-(dibutylamino)propyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The canonical SMILES for S-[[1-[3-(dibutylamino)propyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate is CCCCN(CCCC)CCCN1CC(CSC(C)=O)CC1=O.
What is the InChIKey of S-[[1-[3-(dibutylamino)propyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The InChIKey is AMSPEQXZMZLCEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N2O2S/c1-4-6-9-19(10-7-5-2)11-8-12-20-14-17(13-18(20)22)15-23-16(3)21/h17H,4-15H2,1-3H3.
What are the key properties of S-[[1-[3-(dibutylamino)propyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
S-[[1-[3-(dibutylamino)propyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate has a molecular weight of 342.55 g/mol, XLogP of 3.41, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[1-[3-(dibutylamino)propyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate is sourced from PubChem (CID 168666432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).