2-(2-methylbutylsulfanyl)imidazo[1,2-a]pyridine-3-carbaldehyde

C13H16N2OS — CID 107761198

IUPAC2-(2-methylbutylsulfanyl)imidazo[1,2-a]pyridine-3-carbaldehyde
SMILESCCC(C)CSc1nc2ccccn2c1C=O
InChIInChI=1S/C13H16N2OS/c1-3-10(2)9-17-13-11(8-16)15-7-5-4-6-12(15)14-13/h4-8,10H,3,9H2,1-2H3
InChIKeyCCCPSOTUHHNBSG-UHFFFAOYSA-N
MW248.35 g/mol
LogP3.29
Rot. Bonds5

About 2-(2-methylbutylsulfanyl)imidazo[1,2-a]pyridine-3-carbaldehyde

2-(2-methylbutylsulfanyl)imidazo[1,2-a]pyridine-3-carbaldehyde (PubChem CID 107761198) has the molecular formula C13H16N2OS and a molecular weight of 248.35 g/mol. Its IUPAC name is 2-(2-methylbutylsulfanyl)imidazo[1,2-a]pyridine-3-carbaldehyde.

Molecular Properties

Compound Name2-(2-methylbutylsulfanyl)imidazo[1,2-a]pyridine-3-carbaldehyde
PubChem CID107761198
Molecular FormulaC13H16N2OS
Molecular Weight248.35 g/mol
Exact Mass248.10
IUPAC Name2-(2-methylbutylsulfanyl)imidazo[1,2-a]pyridine-3-carbaldehyde
SMILESCCC(C)CSc1nc2ccccn2c1C=O
InChIInChI=1S/C13H16N2OS/c1-3-10(2)9-17-13-11(8-16)15-7-5-4-6-12(15)14-13/h4-8,10H,3,9H2,1-2H3
InChIKeyCCCPSOTUHHNBSG-UHFFFAOYSA-N
XLogP3.29
TPSA34.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylbutylsulfanyl)imidazo[1,2-a]pyridine-3-carbaldehyde?
The IUPAC name of 2-(2-methylbutylsulfanyl)imidazo[1,2-a]pyridine-3-carbaldehyde (CID 107761198) is 2-(2-methylbutylsulfanyl)imidazo[1,2-a]pyridine-3-carbaldehyde.
What is the SMILES notation for 2-(2-methylbutylsulfanyl)imidazo[1,2-a]pyridine-3-carbaldehyde?
The canonical SMILES for 2-(2-methylbutylsulfanyl)imidazo[1,2-a]pyridine-3-carbaldehyde is CCC(C)CSc1nc2ccccn2c1C=O.
What is the InChIKey of 2-(2-methylbutylsulfanyl)imidazo[1,2-a]pyridine-3-carbaldehyde?
The InChIKey is CCCPSOTUHHNBSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS/c1-3-10(2)9-17-13-11(8-16)15-7-5-4-6-12(15)14-13/h4-8,10H,3,9H2,1-2H3.
What are the key properties of 2-(2-methylbutylsulfanyl)imidazo[1,2-a]pyridine-3-carbaldehyde?
2-(2-methylbutylsulfanyl)imidazo[1,2-a]pyridine-3-carbaldehyde has a molecular weight of 248.35 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylbutylsulfanyl)imidazo[1,2-a]pyridine-3-carbaldehyde is sourced from PubChem (CID 107761198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).