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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Related Compounds

1-(2-bromoethyl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-2-one
CID 10449657
2-[4-[(2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxopyrrolidin-1-yl]butylsulfanyl]acetate
CID 86594639
methyl 2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxopyrrolidin-1-yl]acetate
CID 174030231
propan-2-yl 7-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-oxopiperidin-1-yl]heptanoate
CID 23577213
S-[2-[(2R)-2-[dimethylsilyloxy-[(2-methylpropan-2-yl)oxy]methyl]-5-oxopyrrolidin-1-yl]ethyl] ethanethioate
CID 154145549
2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxopyrrolidin-1-yl]benzonitrile
CID 15525698
(5R)-1-benzyl-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-2-one;(2R)-1-benzyl-5,5-dimethylpyrrolidine-2-carbaldehyde
CID 165026609
(5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 102585686
(5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4-nitrophenyl)pyrrolidin-2-one
CID 11268145
4-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexan-1-one
CID 59734106
tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxypyrrolidine-1-carboxylate
CID 67633255
(4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-ethyl-1,3-oxazolidin-2-one
CID 173193396

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).