S-[1-(2,2-dimethyl-1,3-dioxan-5-yl)-5-oxopyrrolidin-3-yl] ethanethioate

C12H19NO4S — CID 168704717

IUPACS-[1-(2,2-dimethyl-1,3-dioxan-5-yl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(C2COC(C)(C)OC2)C1
InChIInChI=1S/C12H19NO4S/c1-8(14)18-10-4-11(15)13(5-10)9-6-16-12(2,3)17-7-9/h9-10H,4-7H2,1-3H3
InChIKeyYCYGSSDTRYIVEV-UHFFFAOYSA-N
MW273.35 g/mol
LogP1.02
Rot. Bonds2

About S-[1-(2,2-dimethyl-1,3-dioxan-5-yl)-5-oxopyrrolidin-3-yl] ethanethioate

S-[1-(2,2-dimethyl-1,3-dioxan-5-yl)-5-oxopyrrolidin-3-yl] ethanethioate (PubChem CID 168704717) has the molecular formula C12H19NO4S and a molecular weight of 273.35 g/mol. Its IUPAC name is S-[1-(2,2-dimethyl-1,3-dioxan-5-yl)-5-oxopyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[1-(2,2-dimethyl-1,3-dioxan-5-yl)-5-oxopyrrolidin-3-yl] ethanethioate
PubChem CID168704717
Molecular FormulaC12H19NO4S
Molecular Weight273.35 g/mol
Exact Mass273.10
IUPAC NameS-[1-(2,2-dimethyl-1,3-dioxan-5-yl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(C2COC(C)(C)OC2)C1
InChIInChI=1S/C12H19NO4S/c1-8(14)18-10-4-11(15)13(5-10)9-6-16-12(2,3)17-7-9/h9-10H,4-7H2,1-3H3
InChIKeyYCYGSSDTRYIVEV-UHFFFAOYSA-N
XLogP1.02
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.35
LogP ≤ 51.02
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-(2,2-dimethyl-1,3-dioxan-5-yl)-5-oxopyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[1-(2,2-dimethyl-1,3-dioxan-5-yl)-5-oxopyrrolidin-3-yl] ethanethioate (CID 168704717) is S-[1-(2,2-dimethyl-1,3-dioxan-5-yl)-5-oxopyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[1-(2,2-dimethyl-1,3-dioxan-5-yl)-5-oxopyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[1-(2,2-dimethyl-1,3-dioxan-5-yl)-5-oxopyrrolidin-3-yl] ethanethioate is CC(=O)SC1CC(=O)N(C2COC(C)(C)OC2)C1.
What is the InChIKey of S-[1-(2,2-dimethyl-1,3-dioxan-5-yl)-5-oxopyrrolidin-3-yl] ethanethioate?
The InChIKey is YCYGSSDTRYIVEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4S/c1-8(14)18-10-4-11(15)13(5-10)9-6-16-12(2,3)17-7-9/h9-10H,4-7H2,1-3H3.
What are the key properties of S-[1-(2,2-dimethyl-1,3-dioxan-5-yl)-5-oxopyrrolidin-3-yl] ethanethioate?
S-[1-(2,2-dimethyl-1,3-dioxan-5-yl)-5-oxopyrrolidin-3-yl] ethanethioate has a molecular weight of 273.35 g/mol, XLogP of 1.02, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-(2,2-dimethyl-1,3-dioxan-5-yl)-5-oxopyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 168704717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).