S-[1-(1-methylsulfonylpiperidin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate

C12H20N2O4S2 — CID 168705363

IUPACS-[1-(1-methylsulfonylpiperidin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(C2CCN(S(C)(=O)=O)CC2)C1
InChIInChI=1S/C12H20N2O4S2/c1-9(15)19-11-7-12(16)14(8-11)10-3-5-13(6-4-10)20(2,17)18/h10-11H,3-8H2,1-2H3
InChIKeyVQVNAOHBEBFMCK-UHFFFAOYSA-N
MW320.44 g/mol
LogP0.29
Rot. Bonds3

About S-[1-(1-methylsulfonylpiperidin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate

S-[1-(1-methylsulfonylpiperidin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate (PubChem CID 168705363) has the molecular formula C12H20N2O4S2 and a molecular weight of 320.44 g/mol. Its IUPAC name is S-[1-(1-methylsulfonylpiperidin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[1-(1-methylsulfonylpiperidin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate
PubChem CID168705363
Molecular FormulaC12H20N2O4S2
Molecular Weight320.44 g/mol
Exact Mass320.09
IUPAC NameS-[1-(1-methylsulfonylpiperidin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(C2CCN(S(C)(=O)=O)CC2)C1
InChIInChI=1S/C12H20N2O4S2/c1-9(15)19-11-7-12(16)14(8-11)10-3-5-13(6-4-10)20(2,17)18/h10-11H,3-8H2,1-2H3
InChIKeyVQVNAOHBEBFMCK-UHFFFAOYSA-N
XLogP0.29
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[1-(1-methylsulfonylpiperidin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[1-(1-methylsulfonylpiperidin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate (CID 168705363) is S-[1-(1-methylsulfonylpiperidin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[1-(1-methylsulfonylpiperidin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[1-(1-methylsulfonylpiperidin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate is CC(=O)SC1CC(=O)N(C2CCN(S(C)(=O)=O)CC2)C1.
What is the InChIKey of S-[1-(1-methylsulfonylpiperidin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate?
The InChIKey is VQVNAOHBEBFMCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4S2/c1-9(15)19-11-7-12(16)14(8-11)10-3-5-13(6-4-10)20(2,17)18/h10-11H,3-8H2,1-2H3.
What are the key properties of S-[1-(1-methylsulfonylpiperidin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate?
S-[1-(1-methylsulfonylpiperidin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate has a molecular weight of 320.44 g/mol, XLogP of 0.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-(1-methylsulfonylpiperidin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 168705363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).