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

C11H19NO2S — CID 143167453

IUPACS-[(2S)-2-methyl-3-(2-methylpyrrolidin-1-yl)-3-oxopropyl] ethanethioate
SMILESCC(=O)SC[C@@H](C)C(=O)N1CCCC1C
InChIInChI=1S/C11H19NO2S/c1-8(7-15-10(3)13)11(14)12-6-4-5-9(12)2/h8-9H,4-7H2,1-3H3/t8-,9?/m1/s1
InChIKeyVZWAZFUQMVIAEQ-VEDVMXKPSA-N
MW229.34 g/mol
LogP1.91
Rot. Bonds3

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

S-[(2S)-2-methyl-3-(2-methylpyrrolidin-1-yl)-3-oxopropyl] ethanethioate (PubChem CID 143167453) has the molecular formula C11H19NO2S and a molecular weight of 229.34 g/mol. Its IUPAC name is S-[(2S)-2-methyl-3-(2-methylpyrrolidin-1-yl)-3-oxopropyl] ethanethioate.

Molecular Properties

Compound NameS-[(2S)-2-methyl-3-(2-methylpyrrolidin-1-yl)-3-oxopropyl] ethanethioate
PubChem CID143167453
Molecular FormulaC11H19NO2S
Molecular Weight229.34 g/mol
Exact Mass229.11
IUPAC NameS-[(2S)-2-methyl-3-(2-methylpyrrolidin-1-yl)-3-oxopropyl] ethanethioate
SMILESCC(=O)SC[C@@H](C)C(=O)N1CCCC1C
InChIInChI=1S/C11H19NO2S/c1-8(7-15-10(3)13)11(14)12-6-4-5-9(12)2/h8-9H,4-7H2,1-3H3/t8-,9?/m1/s1
InChIKeyVZWAZFUQMVIAEQ-VEDVMXKPSA-N
XLogP1.91
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.34
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[(2S)-2-methyl-3-(2-methylpyrrolidin-1-yl)-3-oxopropyl] ethanethioate?
The IUPAC name of S-[(2S)-2-methyl-3-(2-methylpyrrolidin-1-yl)-3-oxopropyl] ethanethioate (CID 143167453) is S-[(2S)-2-methyl-3-(2-methylpyrrolidin-1-yl)-3-oxopropyl] ethanethioate.
What is the SMILES notation for S-[(2S)-2-methyl-3-(2-methylpyrrolidin-1-yl)-3-oxopropyl] ethanethioate?
The canonical SMILES for S-[(2S)-2-methyl-3-(2-methylpyrrolidin-1-yl)-3-oxopropyl] ethanethioate is CC(=O)SC[C@@H](C)C(=O)N1CCCC1C.
What is the InChIKey of S-[(2S)-2-methyl-3-(2-methylpyrrolidin-1-yl)-3-oxopropyl] ethanethioate?
The InChIKey is VZWAZFUQMVIAEQ-VEDVMXKPSA-N. The full InChI is InChI=1S/C11H19NO2S/c1-8(7-15-10(3)13)11(14)12-6-4-5-9(12)2/h8-9H,4-7H2,1-3H3/t8-,9?/m1/s1.
What are the key properties of S-[(2S)-2-methyl-3-(2-methylpyrrolidin-1-yl)-3-oxopropyl] ethanethioate?
S-[(2S)-2-methyl-3-(2-methylpyrrolidin-1-yl)-3-oxopropyl] ethanethioate has a molecular weight of 229.34 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(2S)-2-methyl-3-(2-methylpyrrolidin-1-yl)-3-oxopropyl] ethanethioate is sourced from PubChem (CID 143167453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).