S-[5-oxo-1-(3-trimethoxysilylpropyl)pyrrolidin-3-yl] ethanethioate

C12H23NO5SSi — CID 168705187

IUPACS-[5-oxo-1-(3-trimethoxysilylpropyl)pyrrolidin-3-yl] ethanethioate
SMILESCO[Si](CCCN1CC(SC(C)=O)CC1=O)(OC)OC
InChIInChI=1S/C12H23NO5SSi/c1-10(14)19-11-8-12(15)13(9-11)6-5-7-20(16-2,17-3)18-4/h11H,5-9H2,1-4H3
InChIKeyJUZZKPWKKBCQJZ-UHFFFAOYSA-N
MW321.47 g/mol
LogP1.14
Rot. Bonds8

About S-[5-oxo-1-(3-trimethoxysilylpropyl)pyrrolidin-3-yl] ethanethioate

S-[5-oxo-1-(3-trimethoxysilylpropyl)pyrrolidin-3-yl] ethanethioate (PubChem CID 168705187) has the molecular formula C12H23NO5SSi and a molecular weight of 321.47 g/mol. Its IUPAC name is S-[5-oxo-1-(3-trimethoxysilylpropyl)pyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[5-oxo-1-(3-trimethoxysilylpropyl)pyrrolidin-3-yl] ethanethioate
PubChem CID168705187
Molecular FormulaC12H23NO5SSi
Molecular Weight321.47 g/mol
Exact Mass321.11
IUPAC NameS-[5-oxo-1-(3-trimethoxysilylpropyl)pyrrolidin-3-yl] ethanethioate
SMILESCO[Si](CCCN1CC(SC(C)=O)CC1=O)(OC)OC
InChIInChI=1S/C12H23NO5SSi/c1-10(14)19-11-8-12(15)13(9-11)6-5-7-20(16-2,17-3)18-4/h11H,5-9H2,1-4H3
InChIKeyJUZZKPWKKBCQJZ-UHFFFAOYSA-N
XLogP1.14
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[1-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168704654
S-[5-oxo-1-(2-piperidin-1-ylethyl)pyrrolidin-3-yl] ethanethioate
CID 168706004
S-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168704681
S-[1-[2-(4-methylpiperidin-1-yl)ethyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168704820
S-[1-[(3,5-dimethoxyphenyl)methyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705314
S-[1-[2-(3-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705313
S-[5-oxo-1-[2-(1H-pyrazol-4-yl)ethyl]pyrrolidin-3-yl] ethanethioate
CID 168706066
5-oxo-1-(3-trimethoxysilylpropyl)pyrrolidine-3-sulfonamide
CID 168717350
methyl 5-oxo-1-(3-triethoxysilylpropyl)pyrrolidine-3-carboxylate
CID 3023550
(2S)-3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-hydroxypropanoic acid
CID 168704541
S-[1-(2,3-dihydroxypropyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168704528

Frequently Asked Questions

What is the IUPAC name of S-[5-oxo-1-(3-trimethoxysilylpropyl)pyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[5-oxo-1-(3-trimethoxysilylpropyl)pyrrolidin-3-yl] ethanethioate (CID 168705187) is S-[5-oxo-1-(3-trimethoxysilylpropyl)pyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[5-oxo-1-(3-trimethoxysilylpropyl)pyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[5-oxo-1-(3-trimethoxysilylpropyl)pyrrolidin-3-yl] ethanethioate is CO[Si](CCCN1CC(SC(C)=O)CC1=O)(OC)OC.
What is the InChIKey of S-[5-oxo-1-(3-trimethoxysilylpropyl)pyrrolidin-3-yl] ethanethioate?
The InChIKey is JUZZKPWKKBCQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO5SSi/c1-10(14)19-11-8-12(15)13(9-11)6-5-7-20(16-2,17-3)18-4/h11H,5-9H2,1-4H3.
What are the key properties of S-[5-oxo-1-(3-trimethoxysilylpropyl)pyrrolidin-3-yl] ethanethioate?
S-[5-oxo-1-(3-trimethoxysilylpropyl)pyrrolidin-3-yl] ethanethioate has a molecular weight of 321.47 g/mol, XLogP of 1.14, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[5-oxo-1-(3-trimethoxysilylpropyl)pyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 168705187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).