1-(2-methylsulfanylethyl)pyrrole-2-carbaldehyde

C8H11NOS — CID 63957832

IUPAC1-(2-methylsulfanylethyl)pyrrole-2-carbaldehyde
SMILESCSCCn1cccc1C=O
InChIInChI=1S/C8H11NOS/c1-11-6-5-9-4-2-3-8(9)7-10/h2-4,7H,5-6H2,1H3
InChIKeyVZYVDNQGLXYNLS-UHFFFAOYSA-N
MW169.25 g/mol
LogP1.66
Rot. Bonds4

About 1-(2-methylsulfanylethyl)pyrrole-2-carbaldehyde

1-(2-methylsulfanylethyl)pyrrole-2-carbaldehyde (PubChem CID 63957832) has the molecular formula C8H11NOS and a molecular weight of 169.25 g/mol. Its IUPAC name is 1-(2-methylsulfanylethyl)pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name1-(2-methylsulfanylethyl)pyrrole-2-carbaldehyde
PubChem CID63957832
Molecular FormulaC8H11NOS
Molecular Weight169.25 g/mol
Exact Mass169.06
IUPAC Name1-(2-methylsulfanylethyl)pyrrole-2-carbaldehyde
SMILESCSCCn1cccc1C=O
InChIInChI=1S/C8H11NOS/c1-11-6-5-9-4-2-3-8(9)7-10/h2-4,7H,5-6H2,1H3
InChIKeyVZYVDNQGLXYNLS-UHFFFAOYSA-N
XLogP1.66
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.25
LogP ≤ 51.66
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-(2-methylsulfanylethyl)pyrrole-2-carbaldehyde?
The IUPAC name of 1-(2-methylsulfanylethyl)pyrrole-2-carbaldehyde (CID 63957832) is 1-(2-methylsulfanylethyl)pyrrole-2-carbaldehyde.
What is the SMILES notation for 1-(2-methylsulfanylethyl)pyrrole-2-carbaldehyde?
The canonical SMILES for 1-(2-methylsulfanylethyl)pyrrole-2-carbaldehyde is CSCCn1cccc1C=O.
What is the InChIKey of 1-(2-methylsulfanylethyl)pyrrole-2-carbaldehyde?
The InChIKey is VZYVDNQGLXYNLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NOS/c1-11-6-5-9-4-2-3-8(9)7-10/h2-4,7H,5-6H2,1H3.
What are the key properties of 1-(2-methylsulfanylethyl)pyrrole-2-carbaldehyde?
1-(2-methylsulfanylethyl)pyrrole-2-carbaldehyde has a molecular weight of 169.25 g/mol, XLogP of 1.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfanylethyl)pyrrole-2-carbaldehyde is sourced from PubChem (CID 63957832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).