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

C14H27NO3SSi — CID 168704681

IUPACS-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(CCO[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C14H27NO3SSi/c1-11(16)19-12-9-13(17)15(10-12)7-8-18-20(5,6)14(2,3)4/h12H,7-10H2,1-6H3
InChIKeyIVRZQWMHFSWCTB-UHFFFAOYSA-N
MW317.53 g/mol
LogP2.89
Rot. Bonds5

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

S-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-oxopyrrolidin-3-yl] ethanethioate (PubChem CID 168704681) has the molecular formula C14H27NO3SSi and a molecular weight of 317.53 g/mol. Its IUPAC name is S-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-oxopyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-oxopyrrolidin-3-yl] ethanethioate
PubChem CID168704681
Molecular FormulaC14H27NO3SSi
Molecular Weight317.53 g/mol
Exact Mass317.15
IUPAC NameS-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(CCO[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C14H27NO3SSi/c1-11(16)19-12-9-13(17)15(10-12)7-8-18-20(5,6)14(2,3)4/h12H,7-10H2,1-6H3
InChIKeyIVRZQWMHFSWCTB-UHFFFAOYSA-N
XLogP2.89
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.53
LogP ≤ 52.89
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

S-[5-oxo-1-(2-sulfanylethyl)pyrrolidin-3-yl] ethanethioate
CID 168706028
S-[5-oxo-1-(3-trimethoxysilylpropyl)pyrrolidin-3-yl] ethanethioate
CID 168705187
1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168713516
S-[1-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168704654
[(2R)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl] acetate
CID 70435747
S-[1-[2-(4-methylpiperidin-1-yl)ethyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168704820
S-[5-oxo-1-[2-(1H-pyrazol-4-yl)ethyl]pyrrolidin-3-yl] ethanethioate
CID 168706066
4-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxopiperidin-4-yl]benzoic acid
CID 90367853
S-[1-(2,3-dihydroxypropyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168704528
(2S)-3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-hydroxypropanoic acid
CID 168704541
S-[1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705649
3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 168704254

Frequently Asked Questions

What is the IUPAC name of S-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-oxopyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-oxopyrrolidin-3-yl] ethanethioate (CID 168704681) is S-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-oxopyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-oxopyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-oxopyrrolidin-3-yl] ethanethioate is CC(=O)SC1CC(=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] ethanethioate?
The InChIKey is IVRZQWMHFSWCTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO3SSi/c1-11(16)19-12-9-13(17)15(10-12)7-8-18-20(5,6)14(2,3)4/h12H,7-10H2,1-6H3.
What are the key properties of S-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-oxopyrrolidin-3-yl] ethanethioate?
S-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-oxopyrrolidin-3-yl] ethanethioate has a molecular weight of 317.53 g/mol, XLogP of 2.89, 5 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] ethanethioate is sourced from PubChem (CID 168704681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).