S-[2-[(2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxopyrrolidin-1-yl]ethyl] ethanethioate

C15H29NO3SSi — CID 56834438

IUPACS-[2-[(2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxopyrrolidin-1-yl]ethyl] ethanethioate
SMILESCC(=O)SCCN1C(=O)CC[C@@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C15H29NO3SSi/c1-12(17)20-10-9-16-13(7-8-14(16)18)11-19-21(5,6)15(2,3)4/h13H,7-11H2,1-6H3/t13-/m1/s1
InChIKeyIUQAGNWZCSHMSM-CYBMUJFWSA-N
MW331.55 g/mol
LogP3.28
Rot. Bonds6

About S-[2-[(2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxopyrrolidin-1-yl]ethyl] ethanethioate

S-[2-[(2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxopyrrolidin-1-yl]ethyl] ethanethioate (PubChem CID 56834438) has the molecular formula C15H29NO3SSi and a molecular weight of 331.55 g/mol. Its IUPAC name is S-[2-[(2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxopyrrolidin-1-yl]ethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[(2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxopyrrolidin-1-yl]ethyl] ethanethioate
PubChem CID56834438
Molecular FormulaC15H29NO3SSi
Molecular Weight331.55 g/mol
Exact Mass331.16
IUPAC NameS-[2-[(2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxopyrrolidin-1-yl]ethyl] ethanethioate
SMILESCC(=O)SCCN1C(=O)CC[C@@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C15H29NO3SSi/c1-12(17)20-10-9-16-13(7-8-14(16)18)11-19-21(5,6)15(2,3)4/h13H,7-11H2,1-6H3/t13-/m1/s1
InChIKeyIUQAGNWZCSHMSM-CYBMUJFWSA-N
XLogP3.28
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 ≤ 53.28
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-[2-[(2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxopyrrolidin-1-yl]ethyl] ethanethioate?
The IUPAC name of S-[2-[(2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxopyrrolidin-1-yl]ethyl] ethanethioate (CID 56834438) is S-[2-[(2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxopyrrolidin-1-yl]ethyl] ethanethioate.
What is the SMILES notation for S-[2-[(2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxopyrrolidin-1-yl]ethyl] ethanethioate?
The canonical SMILES for S-[2-[(2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxopyrrolidin-1-yl]ethyl] ethanethioate is CC(=O)SCCN1C(=O)CC[C@@H]1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of S-[2-[(2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxopyrrolidin-1-yl]ethyl] ethanethioate?
The InChIKey is IUQAGNWZCSHMSM-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H29NO3SSi/c1-12(17)20-10-9-16-13(7-8-14(16)18)11-19-21(5,6)15(2,3)4/h13H,7-11H2,1-6H3/t13-/m1/s1.
What are the key properties of S-[2-[(2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxopyrrolidin-1-yl]ethyl] ethanethioate?
S-[2-[(2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxopyrrolidin-1-yl]ethyl] ethanethioate has a molecular weight of 331.55 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[(2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxopyrrolidin-1-yl]ethyl] ethanethioate is sourced from PubChem (CID 56834438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).