S-[[1-(2-hydroxy-2-methylpropyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate

C11H19NO3S — CID 168666304

IUPACS-[[1-(2-hydroxy-2-methylpropyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(CC(C)(C)O)C1
InChIInChI=1S/C11H19NO3S/c1-8(13)16-6-9-4-10(14)12(5-9)7-11(2,3)15/h9,15H,4-7H2,1-3H3
InChIKeyHLTDXZGTONDNNB-UHFFFAOYSA-N
MW245.34 g/mol
LogP0.89
Rot. Bonds4

About S-[[1-(2-hydroxy-2-methylpropyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate

S-[[1-(2-hydroxy-2-methylpropyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate (PubChem CID 168666304) has the molecular formula C11H19NO3S and a molecular weight of 245.34 g/mol. Its IUPAC name is S-[[1-(2-hydroxy-2-methylpropyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[1-(2-hydroxy-2-methylpropyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
PubChem CID168666304
Molecular FormulaC11H19NO3S
Molecular Weight245.34 g/mol
Exact Mass245.11
IUPAC NameS-[[1-(2-hydroxy-2-methylpropyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(CC(C)(C)O)C1
InChIInChI=1S/C11H19NO3S/c1-8(13)16-6-9-4-10(14)12(5-9)7-11(2,3)15/h9,15H,4-7H2,1-3H3
InChIKeyHLTDXZGTONDNNB-UHFFFAOYSA-N
XLogP0.89
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.34
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-Acetylsulfanylmethyl-2-oxo-pyrrolidin-1-yl)-acetic acid
CID 12698983
2-Butylsulfanyl-1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one
CID 72002151
(2S)-2-butylsulfanyl-1-[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one
CID 96449103
(2R)-2-butylsulfanyl-1-[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one
CID 96449104
(2S)-2-butylsulfanyl-1-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one
CID 96449105
(2R)-2-butylsulfanyl-1-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one
CID 96449106
1-Ethyl-3-(3-methyl-2-oxobutyl)sulfanylpyrrolidine-2,5-dione
CID 71241686
1-Ethyl-3-(2-methyl-3-oxobutyl)sulfanylpyrrolidine-2,5-dione
CID 89595014
3-Methyl-1-[3-(2-oxopropylsulfanyl)propyl]pyrrolidine-2,5-dione
CID 89691908
3-Hydroxy-3-methyl-1-(2-methylsulfanylbutan-2-yl)pyrrolidin-2-one
CID 123643672
1-[3-(2-Hydroxyethylsulfanyl)-3-methylbutyl]pyrrolidin-2-one
CID 139337896
3-(Ethylsulfanylmethyl)-1-propylpyrrolidine-2,5-dione
CID 143885704

Frequently Asked Questions

What is the IUPAC name of S-[[1-(2-hydroxy-2-methylpropyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The IUPAC name of S-[[1-(2-hydroxy-2-methylpropyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate (CID 168666304) is S-[[1-(2-hydroxy-2-methylpropyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[1-(2-hydroxy-2-methylpropyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The canonical SMILES for S-[[1-(2-hydroxy-2-methylpropyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate is CC(=O)SCC1CC(=O)N(CC(C)(C)O)C1.
What is the InChIKey of S-[[1-(2-hydroxy-2-methylpropyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The InChIKey is HLTDXZGTONDNNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3S/c1-8(13)16-6-9-4-10(14)12(5-9)7-11(2,3)15/h9,15H,4-7H2,1-3H3.
What are the key properties of S-[[1-(2-hydroxy-2-methylpropyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
S-[[1-(2-hydroxy-2-methylpropyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate has a molecular weight of 245.34 g/mol, XLogP of 0.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[1-(2-hydroxy-2-methylpropyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate is sourced from PubChem (CID 168666304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).