(2S)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carbaldehyde

C9H15NO2S — CID 173434438

IUPAC(2S)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carbaldehyde
SMILESCC(CS)C(=O)N1CCC[C@H]1C=O
InChIInChI=1S/C9H15NO2S/c1-7(6-13)9(12)10-4-2-3-8(10)5-11/h5,7-8,13H,2-4,6H2,1H3/t7?,8-/m0/s1
InChIKeyWOWMGOTYMKQMGS-MQWKRIRWSA-N
MW201.29 g/mol
LogP0.74
Rot. Bonds3

About (2S)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carbaldehyde

(2S)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carbaldehyde (PubChem CID 173434438) has the molecular formula C9H15NO2S and a molecular weight of 201.29 g/mol. Its IUPAC name is (2S)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name(2S)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carbaldehyde
PubChem CID173434438
Molecular FormulaC9H15NO2S
Molecular Weight201.29 g/mol
Exact Mass201.08
IUPAC Name(2S)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carbaldehyde
SMILESCC(CS)C(=O)N1CCC[C@H]1C=O
InChIInChI=1S/C9H15NO2S/c1-7(6-13)9(12)10-4-2-3-8(10)5-11/h5,7-8,13H,2-4,6H2,1H3/t7?,8-/m0/s1
InChIKeyWOWMGOTYMKQMGS-MQWKRIRWSA-N
XLogP0.74
TPSA37.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.29
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

S-[3-[(2S)-2-formylpyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate
CID 22814478
2-methyl-1-(2-methylsulfanylpyrrolidin-1-yl)-3-sulfanylpropan-1-one
CID 167189729
(2R)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbaldehyde
CID 90727915
sodium 1-(2-methyl-3-sulfanylpropanoyl)piperidine-2-carboxylate
CID 88787958
(2R)-1-[(2S,3S)-2-amino-3-methylpentanoyl]pyrrolidine-2-carbaldehyde
CID 91416761
N'-[(Z)-2-aminoethenyl]-2-(2-formylpyrrolidine-1-carbonyl)-3-methylbutanimidamide
CID 142365519
methyl N-[(2S,3R)-1-(2-formylpyrrolidin-1-yl)-3-methoxy-1-oxobutan-2-yl]carbamate
CID 155093843
propan-2-yl N-[1-cyclohexyl-2-(2-formylpyrrolidin-1-yl)-2-oxoethyl]carbamate
CID 143315084
(2S)-1-[(E)-but-2-enoyl]pyrrolidine-2-carbaldehyde
CID 101071954
1-butanoylpyrrolidine-2-carbaldehyde
CID 19783440
1-(2-methylsulfanylacetyl)pyrrolidine-2-carbaldehyde
CID 14192042
(2S)-1-[(2S)-2,5-diaminopentanoyl]pyrrolidine-2-carbaldehyde
CID 173376381

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carbaldehyde?
The IUPAC name of (2S)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carbaldehyde (CID 173434438) is (2S)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carbaldehyde.
What is the SMILES notation for (2S)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carbaldehyde?
The canonical SMILES for (2S)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carbaldehyde is CC(CS)C(=O)N1CCC[C@H]1C=O.
What is the InChIKey of (2S)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carbaldehyde?
The InChIKey is WOWMGOTYMKQMGS-MQWKRIRWSA-N. The full InChI is InChI=1S/C9H15NO2S/c1-7(6-13)9(12)10-4-2-3-8(10)5-11/h5,7-8,13H,2-4,6H2,1H3/t7?,8-/m0/s1.
What are the key properties of (2S)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carbaldehyde?
(2S)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carbaldehyde has a molecular weight of 201.29 g/mol, XLogP of 0.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carbaldehyde is sourced from PubChem (CID 173434438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).