S-[[1-[3-(dimethylamino)-2,2-dimethylpropyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate

C14H26N2O2S — CID 168666302

IUPACS-[[1-[3-(dimethylamino)-2,2-dimethylpropyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(CC(C)(C)CN(C)C)C1
InChIInChI=1S/C14H26N2O2S/c1-11(17)19-8-12-6-13(18)16(7-12)10-14(2,3)9-15(4)5/h12H,6-10H2,1-5H3
InChIKeyOLOPYFIXKIABKU-UHFFFAOYSA-N
MW286.44 g/mol
LogP1.70
Rot. Bonds6

About S-[[1-[3-(dimethylamino)-2,2-dimethylpropyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate

S-[[1-[3-(dimethylamino)-2,2-dimethylpropyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate (PubChem CID 168666302) has the molecular formula C14H26N2O2S and a molecular weight of 286.44 g/mol. Its IUPAC name is S-[[1-[3-(dimethylamino)-2,2-dimethylpropyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[1-[3-(dimethylamino)-2,2-dimethylpropyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
PubChem CID168666302
Molecular FormulaC14H26N2O2S
Molecular Weight286.44 g/mol
Exact Mass286.17
IUPAC NameS-[[1-[3-(dimethylamino)-2,2-dimethylpropyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(CC(C)(C)CN(C)C)C1
InChIInChI=1S/C14H26N2O2S/c1-11(17)19-8-12-6-13(18)16(7-12)10-14(2,3)9-15(4)5/h12H,6-10H2,1-5H3
InChIKeyOLOPYFIXKIABKU-UHFFFAOYSA-N
XLogP1.70
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.44
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-[[1-[3-(dimethylamino)-2,2-dimethylpropyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of S-[[1-[3-(dimethylamino)-2,2-dimethylpropyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The IUPAC name of S-[[1-[3-(dimethylamino)-2,2-dimethylpropyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate (CID 168666302) is S-[[1-[3-(dimethylamino)-2,2-dimethylpropyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[1-[3-(dimethylamino)-2,2-dimethylpropyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The canonical SMILES for S-[[1-[3-(dimethylamino)-2,2-dimethylpropyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate is CC(=O)SCC1CC(=O)N(CC(C)(C)CN(C)C)C1.
What is the InChIKey of S-[[1-[3-(dimethylamino)-2,2-dimethylpropyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The InChIKey is OLOPYFIXKIABKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O2S/c1-11(17)19-8-12-6-13(18)16(7-12)10-14(2,3)9-15(4)5/h12H,6-10H2,1-5H3.
What are the key properties of S-[[1-[3-(dimethylamino)-2,2-dimethylpropyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
S-[[1-[3-(dimethylamino)-2,2-dimethylpropyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate has a molecular weight of 286.44 g/mol, XLogP of 1.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[1-[3-(dimethylamino)-2,2-dimethylpropyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate is sourced from PubChem (CID 168666302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).