1-(2-methylsulfanylacetyl)pyrrolidine-2-carbaldehyde

C8H13NO2S — CID 14192042

IUPAC1-(2-methylsulfanylacetyl)pyrrolidine-2-carbaldehyde
SMILESCSCC(=O)N1CCCC1C=O
InChIInChI=1S/C8H13NO2S/c1-12-6-8(11)9-4-2-3-7(9)5-10/h5,7H,2-4,6H2,1H3
InChIKeyQACQWSZBAZDLQU-UHFFFAOYSA-N
MW187.26 g/mol
LogP0.54
Rot. Bonds3

About 1-(2-methylsulfanylacetyl)pyrrolidine-2-carbaldehyde

1-(2-methylsulfanylacetyl)pyrrolidine-2-carbaldehyde (PubChem CID 14192042) has the molecular formula C8H13NO2S and a molecular weight of 187.26 g/mol. Its IUPAC name is 1-(2-methylsulfanylacetyl)pyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name1-(2-methylsulfanylacetyl)pyrrolidine-2-carbaldehyde
PubChem CID14192042
Molecular FormulaC8H13NO2S
Molecular Weight187.26 g/mol
Exact Mass187.07
IUPAC Name1-(2-methylsulfanylacetyl)pyrrolidine-2-carbaldehyde
SMILESCSCC(=O)N1CCCC1C=O
InChIInChI=1S/C8H13NO2S/c1-12-6-8(11)9-4-2-3-7(9)5-10/h5,7H,2-4,6H2,1H3
InChIKeyQACQWSZBAZDLQU-UHFFFAOYSA-N
XLogP0.54
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.26
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(2-methylsulfanylacetyl)pyrrolidine-2-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-butanoylpyrrolidine-2-carbaldehyde
CID 19783440
(2S)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxylic acid
CID 13208313
ethane;1-propanoylpyrrolidine-2-carbaldehyde;prop-1-ene
CID 142269082
1-tetradecanoylpyrrolidine-2-carbaldehyde
CID 139473494
(2S)-1-[(E)-but-2-enoyl]pyrrolidine-2-carbaldehyde
CID 101071954
1-(2-ethylpiperidin-1-yl)-2-methylsulfanylethanone
CID 42891834
[2-(2-formylpyrrolidin-1-yl)-2-oxoethyl] cyanate
CID 143100877
1-(cyclohexanecarbonyl)pyrrolidine-2-carbaldehyde
CID 146358075
1-(2,2-dimethylbutanoyl)pyrrolidine-2-carbaldehyde
CID 88907637
1-(2-thiophen-3-ylacetyl)pyrrolidine-2-carbaldehyde
CID 86196085
1-(1-ethylcyclopropanecarbonyl)pyrrolidine-2-carbaldehyde
CID 88907638
(2S)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carbaldehyde
CID 173434438

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylsulfanylacetyl)pyrrolidine-2-carbaldehyde?
The IUPAC name of 1-(2-methylsulfanylacetyl)pyrrolidine-2-carbaldehyde (CID 14192042) is 1-(2-methylsulfanylacetyl)pyrrolidine-2-carbaldehyde.
What is the SMILES notation for 1-(2-methylsulfanylacetyl)pyrrolidine-2-carbaldehyde?
The canonical SMILES for 1-(2-methylsulfanylacetyl)pyrrolidine-2-carbaldehyde is CSCC(=O)N1CCCC1C=O.
What is the InChIKey of 1-(2-methylsulfanylacetyl)pyrrolidine-2-carbaldehyde?
The InChIKey is QACQWSZBAZDLQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2S/c1-12-6-8(11)9-4-2-3-7(9)5-10/h5,7H,2-4,6H2,1H3.
What are the key properties of 1-(2-methylsulfanylacetyl)pyrrolidine-2-carbaldehyde?
1-(2-methylsulfanylacetyl)pyrrolidine-2-carbaldehyde has a molecular weight of 187.26 g/mol, XLogP of 0.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfanylacetyl)pyrrolidine-2-carbaldehyde is sourced from PubChem (CID 14192042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).