1-(4-methylsulfanylphenyl)pyrrole-2-carbaldehyde

C12H11NOS — CID 4254176

IUPAC1-(4-methylsulfanylphenyl)pyrrole-2-carbaldehyde
SMILESCSc1ccc(-n2cccc2C=O)cc1
InChIInChI=1S/C12H11NOS/c1-15-12-6-4-10(5-7-12)13-8-2-3-11(13)9-14/h2-9H,1H3
InChIKeyVJADWXFTCUTTBB-UHFFFAOYSA-N
MW217.29 g/mol
LogP3.01
Rot. Bonds3

About 1-(4-methylsulfanylphenyl)pyrrole-2-carbaldehyde

1-(4-methylsulfanylphenyl)pyrrole-2-carbaldehyde (PubChem CID 4254176) has the molecular formula C12H11NOS and a molecular weight of 217.29 g/mol. Its IUPAC name is 1-(4-methylsulfanylphenyl)pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name1-(4-methylsulfanylphenyl)pyrrole-2-carbaldehyde
PubChem CID4254176
Molecular FormulaC12H11NOS
Molecular Weight217.29 g/mol
Exact Mass217.06
IUPAC Name1-(4-methylsulfanylphenyl)pyrrole-2-carbaldehyde
SMILESCSc1ccc(-n2cccc2C=O)cc1
InChIInChI=1S/C12H11NOS/c1-15-12-6-4-10(5-7-12)13-8-2-3-11(13)9-14/h2-9H,1H3
InChIKeyVJADWXFTCUTTBB-UHFFFAOYSA-N
XLogP3.01
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfanylphenyl)pyrrole-2-carbaldehyde?
The IUPAC name of 1-(4-methylsulfanylphenyl)pyrrole-2-carbaldehyde (CID 4254176) is 1-(4-methylsulfanylphenyl)pyrrole-2-carbaldehyde.
What is the SMILES notation for 1-(4-methylsulfanylphenyl)pyrrole-2-carbaldehyde?
The canonical SMILES for 1-(4-methylsulfanylphenyl)pyrrole-2-carbaldehyde is CSc1ccc(-n2cccc2C=O)cc1.
What is the InChIKey of 1-(4-methylsulfanylphenyl)pyrrole-2-carbaldehyde?
The InChIKey is VJADWXFTCUTTBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NOS/c1-15-12-6-4-10(5-7-12)13-8-2-3-11(13)9-14/h2-9H,1H3.
What are the key properties of 1-(4-methylsulfanylphenyl)pyrrole-2-carbaldehyde?
1-(4-methylsulfanylphenyl)pyrrole-2-carbaldehyde has a molecular weight of 217.29 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfanylphenyl)pyrrole-2-carbaldehyde is sourced from PubChem (CID 4254176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).