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

C11H19NO3S — CID 14282342

IUPACS-[3-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate
SMILESCC(=O)SCC(C)C(=O)N1CCCC1CO
InChIInChI=1S/C11H19NO3S/c1-8(7-16-9(2)14)11(15)12-5-3-4-10(12)6-13/h8,10,13H,3-7H2,1-2H3
InChIKeyXUIHHXJZRRKUST-UHFFFAOYSA-N
MW245.34 g/mol
LogP0.89
Rot. Bonds4

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

S-[3-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate (PubChem CID 14282342) has the molecular formula C11H19NO3S and a molecular weight of 245.34 g/mol. Its IUPAC name is S-[3-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate.

Molecular Properties

Compound NameS-[3-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate
PubChem CID14282342
Molecular FormulaC11H19NO3S
Molecular Weight245.34 g/mol
Exact Mass245.11
IUPAC NameS-[3-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate
SMILESCC(=O)SCC(C)C(=O)N1CCCC1CO
InChIInChI=1S/C11H19NO3S/c1-8(7-16-9(2)14)11(15)12-5-3-4-10(12)6-13/h8,10,13H,3-7H2,1-2H3
InChIKeyXUIHHXJZRRKUST-UHFFFAOYSA-N
XLogP0.89
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-[3-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate?
The IUPAC name of S-[3-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate (CID 14282342) is S-[3-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate.
What is the SMILES notation for S-[3-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate?
The canonical SMILES for S-[3-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate is CC(=O)SCC(C)C(=O)N1CCCC1CO.
What is the InChIKey of S-[3-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate?
The InChIKey is XUIHHXJZRRKUST-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3S/c1-8(7-16-9(2)14)11(15)12-5-3-4-10(12)6-13/h8,10,13H,3-7H2,1-2H3.
What are the key properties of S-[3-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate?
S-[3-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate has a molecular weight of 245.34 g/mol, XLogP of 0.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate is sourced from PubChem (CID 14282342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).