3-(sulfanylmethyl)imidazo[1,2-a]pyridine-8-carboxylic acid

C9H8N2O2S — CID 117256926

IUPAC3-(sulfanylmethyl)imidazo[1,2-a]pyridine-8-carboxylic acid
SMILESO=C(O)c1cccn2c(CS)cnc12
InChIInChI=1S/C9H8N2O2S/c12-9(13)7-2-1-3-11-6(5-14)4-10-8(7)11/h1-4,14H,5H2,(H,12,13)
InChIKeyQRELABVLPOQQEZ-UHFFFAOYSA-N
MW208.24 g/mol
LogP1.46
Rot. Bonds2

About 3-(sulfanylmethyl)imidazo[1,2-a]pyridine-8-carboxylic acid

3-(sulfanylmethyl)imidazo[1,2-a]pyridine-8-carboxylic acid (PubChem CID 117256926) has the molecular formula C9H8N2O2S and a molecular weight of 208.24 g/mol. Its IUPAC name is 3-(sulfanylmethyl)imidazo[1,2-a]pyridine-8-carboxylic acid.

Molecular Properties

Compound Name3-(sulfanylmethyl)imidazo[1,2-a]pyridine-8-carboxylic acid
PubChem CID117256926
Molecular FormulaC9H8N2O2S
Molecular Weight208.24 g/mol
Exact Mass208.03
IUPAC Name3-(sulfanylmethyl)imidazo[1,2-a]pyridine-8-carboxylic acid
SMILESO=C(O)c1cccn2c(CS)cnc12
InChIInChI=1S/C9H8N2O2S/c12-9(13)7-2-1-3-11-6(5-14)4-10-8(7)11/h1-4,14H,5H2,(H,12,13)
InChIKeyQRELABVLPOQQEZ-UHFFFAOYSA-N
XLogP1.46
TPSA54.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.24
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(sulfanylmethyl)imidazo[1,2-a]pyridine-8-carboxylic acid?
The IUPAC name of 3-(sulfanylmethyl)imidazo[1,2-a]pyridine-8-carboxylic acid (CID 117256926) is 3-(sulfanylmethyl)imidazo[1,2-a]pyridine-8-carboxylic acid.
What is the SMILES notation for 3-(sulfanylmethyl)imidazo[1,2-a]pyridine-8-carboxylic acid?
The canonical SMILES for 3-(sulfanylmethyl)imidazo[1,2-a]pyridine-8-carboxylic acid is O=C(O)c1cccn2c(CS)cnc12.
What is the InChIKey of 3-(sulfanylmethyl)imidazo[1,2-a]pyridine-8-carboxylic acid?
The InChIKey is QRELABVLPOQQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2S/c12-9(13)7-2-1-3-11-6(5-14)4-10-8(7)11/h1-4,14H,5H2,(H,12,13).
What are the key properties of 3-(sulfanylmethyl)imidazo[1,2-a]pyridine-8-carboxylic acid?
3-(sulfanylmethyl)imidazo[1,2-a]pyridine-8-carboxylic acid has a molecular weight of 208.24 g/mol, XLogP of 1.46, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(sulfanylmethyl)imidazo[1,2-a]pyridine-8-carboxylic acid is sourced from PubChem (CID 117256926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).