S-[[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate

C15H29NO3SSi — CID 168666274

IUPACS-[[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(CCO[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C15H29NO3SSi/c1-12(17)20-11-13-9-14(18)16(10-13)7-8-19-21(5,6)15(2,3)4/h13H,7-11H2,1-6H3
InChIKeyCRWKLNUHUQQGQN-UHFFFAOYSA-N
MW331.55 g/mol
LogP3.14
Rot. Bonds6

About S-[[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate

S-[[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate (PubChem CID 168666274) has the molecular formula C15H29NO3SSi and a molecular weight of 331.55 g/mol. Its IUPAC name is S-[[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
PubChem CID168666274
Molecular FormulaC15H29NO3SSi
Molecular Weight331.55 g/mol
Exact Mass331.16
IUPAC NameS-[[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(CCO[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C15H29NO3SSi/c1-12(17)20-11-13-9-14(18)16(10-13)7-8-19-21(5,6)15(2,3)4/h13H,7-11H2,1-6H3
InChIKeyCRWKLNUHUQQGQN-UHFFFAOYSA-N
XLogP3.14
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.55
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The IUPAC name of S-[[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate (CID 168666274) is S-[[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The canonical SMILES for S-[[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate is CC(=O)SCC1CC(=O)N(CCO[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of S-[[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The InChIKey is CRWKLNUHUQQGQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO3SSi/c1-12(17)20-11-13-9-14(18)16(10-13)7-8-19-21(5,6)15(2,3)4/h13H,7-11H2,1-6H3.
What are the key properties of S-[[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
S-[[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate has a molecular weight of 331.55 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate is sourced from PubChem (CID 168666274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).