S-[3-[(2S)-2-formylpyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate

C11H17NO3S — CID 22814478

IUPACS-[3-[(2S)-2-formylpyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate
SMILESCC(=O)SCC(C)C(=O)N1CCC[C@H]1C=O
InChIInChI=1S/C11H17NO3S/c1-8(7-16-9(2)14)11(15)12-5-3-4-10(12)6-13/h6,8,10H,3-5,7H2,1-2H3/t8?,10-/m0/s1
InChIKeyDSDDWBQMKXPVMT-HTLJXXAVSA-N
MW243.33 g/mol
LogP1.09
Rot. Bonds4

About S-[3-[(2S)-2-formylpyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate

S-[3-[(2S)-2-formylpyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate (PubChem CID 22814478) has the molecular formula C11H17NO3S and a molecular weight of 243.33 g/mol. Its IUPAC name is S-[3-[(2S)-2-formylpyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate.

Molecular Properties

Compound NameS-[3-[(2S)-2-formylpyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate
PubChem CID22814478
Molecular FormulaC11H17NO3S
Molecular Weight243.33 g/mol
Exact Mass243.09
IUPAC NameS-[3-[(2S)-2-formylpyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate
SMILESCC(=O)SCC(C)C(=O)N1CCC[C@H]1C=O
InChIInChI=1S/C11H17NO3S/c1-8(7-16-9(2)14)11(15)12-5-3-4-10(12)6-13/h6,8,10H,3-5,7H2,1-2H3/t8?,10-/m0/s1
InChIKeyDSDDWBQMKXPVMT-HTLJXXAVSA-N
XLogP1.09
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carbaldehyde
CID 173434438
S-[3-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate
CID 14282330
propan-2-yl N-[1-cyclohexyl-2-(2-formylpyrrolidin-1-yl)-2-oxoethyl]carbamate
CID 143315084
(2R)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbaldehyde
CID 90727915
(2S)-2-[[(2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 88753377
(2R)-1-[(2S,3S)-2-amino-3-methylpentanoyl]pyrrolidine-2-carbaldehyde
CID 91416761
1-(2-methylsulfanylacetyl)pyrrolidine-2-carbaldehyde
CID 14192042
(2S)-2-[[(2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)pyrrolidine-2-carbonyl]amino]-2-phenylacetic acid
CID 22814476
2-[[(2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 163053225
(2S)-1-[(2S)-3-(2,2-dimethylpropanoylsulfanyl)-2-methylpropanoyl]pyrrolidine-2-carboxylic acid
CID 97302026
1-[(2S)-2-methyl-3-methylsulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 69024152
[4-(nitrooxymethyl)phenyl]methyl (2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylate
CID 58787757

Frequently Asked Questions

What is the IUPAC name of S-[3-[(2S)-2-formylpyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate?
The IUPAC name of S-[3-[(2S)-2-formylpyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate (CID 22814478) is S-[3-[(2S)-2-formylpyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate.
What is the SMILES notation for S-[3-[(2S)-2-formylpyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate?
The canonical SMILES for S-[3-[(2S)-2-formylpyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate is CC(=O)SCC(C)C(=O)N1CCC[C@H]1C=O.
What is the InChIKey of S-[3-[(2S)-2-formylpyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate?
The InChIKey is DSDDWBQMKXPVMT-HTLJXXAVSA-N. The full InChI is InChI=1S/C11H17NO3S/c1-8(7-16-9(2)14)11(15)12-5-3-4-10(12)6-13/h6,8,10H,3-5,7H2,1-2H3/t8?,10-/m0/s1.
What are the key properties of S-[3-[(2S)-2-formylpyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate?
S-[3-[(2S)-2-formylpyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate has a molecular weight of 243.33 g/mol, XLogP of 1.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-[(2S)-2-formylpyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate is sourced from PubChem (CID 22814478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).