S-[3-[1-(hydroxymethyl)pyrrolidin-1-ium-1-yl]-2-methyl-3-oxopropyl] ethanethioate

C11H20NO3S+ — CID 88787110

IUPACS-[3-[1-(hydroxymethyl)pyrrolidin-1-ium-1-yl]-2-methyl-3-oxopropyl] ethanethioate
SMILESCC(=O)SCC(C)C(=O)[N+]1(CO)CCCC1
InChIInChI=1S/C11H20NO3S/c1-9(7-16-10(2)14)11(15)12(8-13)5-3-4-6-12/h9,13H,3-8H2,1-2H3/q+1
InChIKeyXWHOYYFPQWGXKH-UHFFFAOYSA-N
MW246.35 g/mol
LogP0.99
Rot. Bonds4

About S-[3-[1-(hydroxymethyl)pyrrolidin-1-ium-1-yl]-2-methyl-3-oxopropyl] ethanethioate

S-[3-[1-(hydroxymethyl)pyrrolidin-1-ium-1-yl]-2-methyl-3-oxopropyl] ethanethioate (PubChem CID 88787110) has the molecular formula C11H20NO3S+ and a molecular weight of 246.35 g/mol. Its IUPAC name is S-[3-[1-(hydroxymethyl)pyrrolidin-1-ium-1-yl]-2-methyl-3-oxopropyl] ethanethioate.

Molecular Properties

Compound NameS-[3-[1-(hydroxymethyl)pyrrolidin-1-ium-1-yl]-2-methyl-3-oxopropyl] ethanethioate
PubChem CID88787110
Molecular FormulaC11H20NO3S+
Molecular Weight246.35 g/mol
Exact Mass246.12
IUPAC NameS-[3-[1-(hydroxymethyl)pyrrolidin-1-ium-1-yl]-2-methyl-3-oxopropyl] ethanethioate
SMILESCC(=O)SCC(C)C(=O)[N+]1(CO)CCCC1
InChIInChI=1S/C11H20NO3S/c1-9(7-16-10(2)14)11(15)12(8-13)5-3-4-6-12/h9,13H,3-8H2,1-2H3/q+1
InChIKeyXWHOYYFPQWGXKH-UHFFFAOYSA-N
XLogP0.99
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-[3-[1-(hydroxymethyl)pyrrolidin-1-ium-1-yl]-2-methyl-3-oxopropyl] ethanethioate?
The IUPAC name of S-[3-[1-(hydroxymethyl)pyrrolidin-1-ium-1-yl]-2-methyl-3-oxopropyl] ethanethioate (CID 88787110) is S-[3-[1-(hydroxymethyl)pyrrolidin-1-ium-1-yl]-2-methyl-3-oxopropyl] ethanethioate.
What is the SMILES notation for S-[3-[1-(hydroxymethyl)pyrrolidin-1-ium-1-yl]-2-methyl-3-oxopropyl] ethanethioate?
The canonical SMILES for S-[3-[1-(hydroxymethyl)pyrrolidin-1-ium-1-yl]-2-methyl-3-oxopropyl] ethanethioate is CC(=O)SCC(C)C(=O)[N+]1(CO)CCCC1.
What is the InChIKey of S-[3-[1-(hydroxymethyl)pyrrolidin-1-ium-1-yl]-2-methyl-3-oxopropyl] ethanethioate?
The InChIKey is XWHOYYFPQWGXKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20NO3S/c1-9(7-16-10(2)14)11(15)12(8-13)5-3-4-6-12/h9,13H,3-8H2,1-2H3/q+1.
What are the key properties of S-[3-[1-(hydroxymethyl)pyrrolidin-1-ium-1-yl]-2-methyl-3-oxopropyl] ethanethioate?
S-[3-[1-(hydroxymethyl)pyrrolidin-1-ium-1-yl]-2-methyl-3-oxopropyl] ethanethioate has a molecular weight of 246.35 g/mol, XLogP of 0.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-[1-(hydroxymethyl)pyrrolidin-1-ium-1-yl]-2-methyl-3-oxopropyl] ethanethioate is sourced from PubChem (CID 88787110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).