4-(2-methylsulfonylethyl)-1H-pyrrole-2-carbaldehyde

C8H11NO3S — CID 96619733

IUPAC4-(2-methylsulfonylethyl)-1H-pyrrole-2-carbaldehyde
SMILESCS(=O)(=O)CCc1c[nH]c(C=O)c1
InChIInChI=1S/C8H11NO3S/c1-13(11,12)3-2-7-4-8(6-10)9-5-7/h4-6,9H,2-3H2,1H3
InChIKeyAJTRZVIVXADFNR-UHFFFAOYSA-N
MW201.25 g/mol
LogP0.41
Rot. Bonds4

About 4-(2-methylsulfonylethyl)-1H-pyrrole-2-carbaldehyde

4-(2-methylsulfonylethyl)-1H-pyrrole-2-carbaldehyde (PubChem CID 96619733) has the molecular formula C8H11NO3S and a molecular weight of 201.25 g/mol. Its IUPAC name is 4-(2-methylsulfonylethyl)-1H-pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name4-(2-methylsulfonylethyl)-1H-pyrrole-2-carbaldehyde
PubChem CID96619733
Molecular FormulaC8H11NO3S
Molecular Weight201.25 g/mol
Exact Mass201.05
IUPAC Name4-(2-methylsulfonylethyl)-1H-pyrrole-2-carbaldehyde
SMILESCS(=O)(=O)CCc1c[nH]c(C=O)c1
InChIInChI=1S/C8H11NO3S/c1-13(11,12)3-2-7-4-8(6-10)9-5-7/h4-6,9H,2-3H2,1H3
InChIKeyAJTRZVIVXADFNR-UHFFFAOYSA-N
XLogP0.41
TPSA67.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.25
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(2-methylsulfonylethyl)-1H-pyrrole-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

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylsulfonylethyl)-1H-pyrrole-2-carbaldehyde?
The IUPAC name of 4-(2-methylsulfonylethyl)-1H-pyrrole-2-carbaldehyde (CID 96619733) is 4-(2-methylsulfonylethyl)-1H-pyrrole-2-carbaldehyde.
What is the SMILES notation for 4-(2-methylsulfonylethyl)-1H-pyrrole-2-carbaldehyde?
The canonical SMILES for 4-(2-methylsulfonylethyl)-1H-pyrrole-2-carbaldehyde is CS(=O)(=O)CCc1c[nH]c(C=O)c1.
What is the InChIKey of 4-(2-methylsulfonylethyl)-1H-pyrrole-2-carbaldehyde?
The InChIKey is AJTRZVIVXADFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3S/c1-13(11,12)3-2-7-4-8(6-10)9-5-7/h4-6,9H,2-3H2,1H3.
What are the key properties of 4-(2-methylsulfonylethyl)-1H-pyrrole-2-carbaldehyde?
4-(2-methylsulfonylethyl)-1H-pyrrole-2-carbaldehyde has a molecular weight of 201.25 g/mol, XLogP of 0.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylsulfonylethyl)-1H-pyrrole-2-carbaldehyde is sourced from PubChem (CID 96619733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).