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

C12H19NO3S — CID 20659750

IUPACS-[3-(2-acetylpyrrolidin-1-yl)-2-methyl-3-oxopropyl] ethanethioate
SMILESCC(=O)SCC(C)C(=O)N1CCCC1C(C)=O
InChIInChI=1S/C12H19NO3S/c1-8(7-17-10(3)15)12(16)13-6-4-5-11(13)9(2)14/h8,11H,4-7H2,1-3H3
InChIKeySLHWBCVVBNPRIE-UHFFFAOYSA-N
MW257.35 g/mol
LogP1.48
Rot. Bonds4

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

S-[3-(2-acetylpyrrolidin-1-yl)-2-methyl-3-oxopropyl] ethanethioate (PubChem CID 20659750) has the molecular formula C12H19NO3S and a molecular weight of 257.35 g/mol. Its IUPAC name is S-[3-(2-acetylpyrrolidin-1-yl)-2-methyl-3-oxopropyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(2-acetylpyrrolidin-1-yl)-2-methyl-3-oxopropyl] ethanethioate
PubChem CID20659750
Molecular FormulaC12H19NO3S
Molecular Weight257.35 g/mol
Exact Mass257.11
IUPAC NameS-[3-(2-acetylpyrrolidin-1-yl)-2-methyl-3-oxopropyl] ethanethioate
SMILESCC(=O)SCC(C)C(=O)N1CCCC1C(C)=O
InChIInChI=1S/C12H19NO3S/c1-8(7-17-10(3)15)12(16)13-6-4-5-11(13)9(2)14/h8,11H,4-7H2,1-3H3
InChIKeySLHWBCVVBNPRIE-UHFFFAOYSA-N
XLogP1.48
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 51.48
H-Bond Donors ≤ 50
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-acetylpyrrolidin-1-yl)-2-methyl-3-oxopropyl] ethanethioate?
The IUPAC name of S-[3-(2-acetylpyrrolidin-1-yl)-2-methyl-3-oxopropyl] ethanethioate (CID 20659750) is S-[3-(2-acetylpyrrolidin-1-yl)-2-methyl-3-oxopropyl] ethanethioate.
What is the SMILES notation for S-[3-(2-acetylpyrrolidin-1-yl)-2-methyl-3-oxopropyl] ethanethioate?
The canonical SMILES for S-[3-(2-acetylpyrrolidin-1-yl)-2-methyl-3-oxopropyl] ethanethioate is CC(=O)SCC(C)C(=O)N1CCCC1C(C)=O.
What is the InChIKey of S-[3-(2-acetylpyrrolidin-1-yl)-2-methyl-3-oxopropyl] ethanethioate?
The InChIKey is SLHWBCVVBNPRIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S/c1-8(7-17-10(3)15)12(16)13-6-4-5-11(13)9(2)14/h8,11H,4-7H2,1-3H3.
What are the key properties of S-[3-(2-acetylpyrrolidin-1-yl)-2-methyl-3-oxopropyl] ethanethioate?
S-[3-(2-acetylpyrrolidin-1-yl)-2-methyl-3-oxopropyl] ethanethioate has a molecular weight of 257.35 g/mol, XLogP of 1.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(2-acetylpyrrolidin-1-yl)-2-methyl-3-oxopropyl] ethanethioate is sourced from PubChem (CID 20659750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).