S-[[1-(4-hydroxybutyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate

C11H19NO3S — CID 168667570

IUPACS-[[1-(4-hydroxybutyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(CCCCO)C1
InChIInChI=1S/C11H19NO3S/c1-9(14)16-8-10-6-11(15)12(7-10)4-2-3-5-13/h10,13H,2-8H2,1H3
InChIKeyWBZSHGBZJXOUER-UHFFFAOYSA-N
MW245.34 g/mol
LogP0.89
Rot. Bonds6

About S-[[1-(4-hydroxybutyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate

S-[[1-(4-hydroxybutyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate (PubChem CID 168667570) has the molecular formula C11H19NO3S and a molecular weight of 245.34 g/mol. Its IUPAC name is S-[[1-(4-hydroxybutyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[1-(4-hydroxybutyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
PubChem CID168667570
Molecular FormulaC11H19NO3S
Molecular Weight245.34 g/mol
Exact Mass245.11
IUPAC NameS-[[1-(4-hydroxybutyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(CCCCO)C1
InChIInChI=1S/C11H19NO3S/c1-9(14)16-8-10-6-11(15)12(7-10)4-2-3-5-13/h10,13H,2-8H2,1H3
InChIKeyWBZSHGBZJXOUER-UHFFFAOYSA-N
XLogP0.89
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.34
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(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
S-[[1-[3-(dibutylamino)propyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666432
S-[[1-[(2R)-4-hydroxybutan-2-yl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666028
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
S-[[5-oxo-1-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidin-3-yl]methyl] ethanethioate
CID 168667670
S-[[1-[2-(1,3-oxazol-5-yl)ethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667694
S-[[1-[2-(1H-imidazol-2-yl)ethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667707
4-(hydroxymethyl)-1-undecylpyrrolidin-2-one
CID 175080693
1-(6-hydroxyhexyl)-4-sulfanylpyrrolidin-2-one
CID 168709296

Frequently Asked Questions

What is the IUPAC name of S-[[1-(4-hydroxybutyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The IUPAC name of S-[[1-(4-hydroxybutyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate (CID 168667570) is S-[[1-(4-hydroxybutyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[1-(4-hydroxybutyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The canonical SMILES for S-[[1-(4-hydroxybutyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate is CC(=O)SCC1CC(=O)N(CCCCO)C1.
What is the InChIKey of S-[[1-(4-hydroxybutyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The InChIKey is WBZSHGBZJXOUER-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3S/c1-9(14)16-8-10-6-11(15)12(7-10)4-2-3-5-13/h10,13H,2-8H2,1H3.
What are the key properties of S-[[1-(4-hydroxybutyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
S-[[1-(4-hydroxybutyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate has a molecular weight of 245.34 g/mol, XLogP of 0.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[1-(4-hydroxybutyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate is sourced from PubChem (CID 168667570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).