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

C7H11NO2S — CID 10487428

IUPACS-[(3S)-1-methyl-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)S[C@H]1CC(=O)N(C)C1
InChIInChI=1S/C7H11NO2S/c1-5(9)11-6-3-7(10)8(2)4-6/h6H,3-4H2,1-2H3/t6-/m0/s1
InChIKeyTVVZTSYDVGGOND-LURJTMIESA-N
MW173.24 g/mol
LogP0.50
Rot. Bonds1

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

S-[(3S)-1-methyl-5-oxopyrrolidin-3-yl] ethanethioate (PubChem CID 10487428) has the molecular formula C7H11NO2S and a molecular weight of 173.24 g/mol. Its IUPAC name is S-[(3S)-1-methyl-5-oxopyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[(3S)-1-methyl-5-oxopyrrolidin-3-yl] ethanethioate
PubChem CID10487428
Molecular FormulaC7H11NO2S
Molecular Weight173.24 g/mol
Exact Mass173.05
IUPAC NameS-[(3S)-1-methyl-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)S[C@H]1CC(=O)N(C)C1
InChIInChI=1S/C7H11NO2S/c1-5(9)11-6-3-7(10)8(2)4-6/h6H,3-4H2,1-2H3/t6-/m0/s1
InChIKeyTVVZTSYDVGGOND-LURJTMIESA-N
XLogP0.50
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.24
LogP ≤ 50.50
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-[(3S)-1-methyl-5-oxopyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[(3S)-1-methyl-5-oxopyrrolidin-3-yl] ethanethioate (CID 10487428) is S-[(3S)-1-methyl-5-oxopyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[(3S)-1-methyl-5-oxopyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[(3S)-1-methyl-5-oxopyrrolidin-3-yl] ethanethioate is CC(=O)S[C@H]1CC(=O)N(C)C1.
What is the InChIKey of S-[(3S)-1-methyl-5-oxopyrrolidin-3-yl] ethanethioate?
The InChIKey is TVVZTSYDVGGOND-LURJTMIESA-N. The full InChI is InChI=1S/C7H11NO2S/c1-5(9)11-6-3-7(10)8(2)4-6/h6H,3-4H2,1-2H3/t6-/m0/s1.
What are the key properties of S-[(3S)-1-methyl-5-oxopyrrolidin-3-yl] ethanethioate?
S-[(3S)-1-methyl-5-oxopyrrolidin-3-yl] ethanethioate has a molecular weight of 173.24 g/mol, XLogP of 0.50, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(3S)-1-methyl-5-oxopyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 10487428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).