S-(4-imidazo[1,2-a]pyridin-3-ylbut-3-enyl) ethanethioate

C13H14N2OS — CID 170480250

IUPACS-(4-imidazo[1,2-a]pyridin-3-ylbut-3-enyl) ethanethioate
SMILESCC(=O)SCCC=Cc1cnc2ccccn12
InChIInChI=1S/C13H14N2OS/c1-11(16)17-9-5-3-6-12-10-14-13-7-2-4-8-15(12)13/h2-4,6-8,10H,5,9H2,1H3
InChIKeyKJYKMJINDIDAIS-UHFFFAOYSA-N
MW246.34 g/mol
LogP3.02
Rot. Bonds4

About S-(4-imidazo[1,2-a]pyridin-3-ylbut-3-enyl) ethanethioate

S-(4-imidazo[1,2-a]pyridin-3-ylbut-3-enyl) ethanethioate (PubChem CID 170480250) has the molecular formula C13H14N2OS and a molecular weight of 246.34 g/mol. Its IUPAC name is S-(4-imidazo[1,2-a]pyridin-3-ylbut-3-enyl) ethanethioate.

Molecular Properties

Compound NameS-(4-imidazo[1,2-a]pyridin-3-ylbut-3-enyl) ethanethioate
PubChem CID170480250
Molecular FormulaC13H14N2OS
Molecular Weight246.34 g/mol
Exact Mass246.08
IUPAC NameS-(4-imidazo[1,2-a]pyridin-3-ylbut-3-enyl) ethanethioate
SMILESCC(=O)SCCC=Cc1cnc2ccccn12
InChIInChI=1S/C13H14N2OS/c1-11(16)17-9-5-3-6-12-10-14-13-7-2-4-8-15(12)13/h2-4,6-8,10H,5,9H2,1H3
InChIKeyKJYKMJINDIDAIS-UHFFFAOYSA-N
XLogP3.02
TPSA34.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.34
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-imidazo[1,2-a]pyridin-3-ylbut-3-enyl)acetamide
CID 170488809
3-[(E)-but-1-enyl]imidazo[1,2-a]pyridine
CID 16741623
3-[(E)-3-phenylprop-1-enyl]imidazo[1,2-a]pyridine
CID 16741715
9H-fluoren-9-ylmethyl N-(3-imidazo[1,2-a]pyridin-3-ylprop-2-enyl)carbamate
CID 169469690
S-[4-(2,6-dimethylphenyl)but-3-enyl] ethanethioate
CID 170479646
S-[4-(5-acetylthiophen-2-yl)but-3-enyl] ethanethioate
CID 170479702
6-(2-imidazo[1,2-a]pyridin-3-ylethenyl)pyrimidine-4-carboxylic acid
CID 126768438
N-(4-imidazo[1,2-a]pyrazin-3-ylbut-3-enyl)acetamide
CID 170488830
S-[4-(5-methyl-1,3-thiazol-2-yl)but-3-enyl] ethanethioate
CID 170479498
S-[4-(2-methoxyphenyl)but-3-enyl] ethanethioate
CID 170479712
S-[4-(4-carbamoylphenyl)but-3-enyl] ethanethioate
CID 170480216
S-[4-(7H-purin-6-yl)but-3-enyl] ethanethioate
CID 170480242

Frequently Asked Questions

What is the IUPAC name of S-(4-imidazo[1,2-a]pyridin-3-ylbut-3-enyl) ethanethioate?
The IUPAC name of S-(4-imidazo[1,2-a]pyridin-3-ylbut-3-enyl) ethanethioate (CID 170480250) is S-(4-imidazo[1,2-a]pyridin-3-ylbut-3-enyl) ethanethioate.
What is the SMILES notation for S-(4-imidazo[1,2-a]pyridin-3-ylbut-3-enyl) ethanethioate?
The canonical SMILES for S-(4-imidazo[1,2-a]pyridin-3-ylbut-3-enyl) ethanethioate is CC(=O)SCCC=Cc1cnc2ccccn12.
What is the InChIKey of S-(4-imidazo[1,2-a]pyridin-3-ylbut-3-enyl) ethanethioate?
The InChIKey is KJYKMJINDIDAIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2OS/c1-11(16)17-9-5-3-6-12-10-14-13-7-2-4-8-15(12)13/h2-4,6-8,10H,5,9H2,1H3.
What are the key properties of S-(4-imidazo[1,2-a]pyridin-3-ylbut-3-enyl) ethanethioate?
S-(4-imidazo[1,2-a]pyridin-3-ylbut-3-enyl) ethanethioate has a molecular weight of 246.34 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-imidazo[1,2-a]pyridin-3-ylbut-3-enyl) ethanethioate is sourced from PubChem (CID 170480250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).