3-[(2-ethylimidazol-1-yl)methylsulfanyl]chromen-4-one

C15H14N2O2S — CID 67928696

IUPAC3-[(2-ethylimidazol-1-yl)methylsulfanyl]chromen-4-one
SMILESCCc1nccn1CSc1coc2ccccc2c1=O
InChIInChI=1S/C15H14N2O2S/c1-2-14-16-7-8-17(14)10-20-13-9-19-12-6-4-3-5-11(12)15(13)18/h3-9H,2,10H2,1H3
InChIKeyWZZHUOZHYHBRRD-UHFFFAOYSA-N
MW286.36 g/mol
LogP3.30
Rot. Bonds4

About 3-[(2-ethylimidazol-1-yl)methylsulfanyl]chromen-4-one

3-[(2-ethylimidazol-1-yl)methylsulfanyl]chromen-4-one (PubChem CID 67928696) has the molecular formula C15H14N2O2S and a molecular weight of 286.36 g/mol. Its IUPAC name is 3-[(2-ethylimidazol-1-yl)methylsulfanyl]chromen-4-one.

Molecular Properties

Compound Name3-[(2-ethylimidazol-1-yl)methylsulfanyl]chromen-4-one
PubChem CID67928696
Molecular FormulaC15H14N2O2S
Molecular Weight286.36 g/mol
Exact Mass286.08
IUPAC Name3-[(2-ethylimidazol-1-yl)methylsulfanyl]chromen-4-one
SMILESCCc1nccn1CSc1coc2ccccc2c1=O
InChIInChI=1S/C15H14N2O2S/c1-2-14-16-7-8-17(14)10-20-13-9-19-12-6-4-3-5-11(12)15(13)18/h3-9H,2,10H2,1H3
InChIKeyWZZHUOZHYHBRRD-UHFFFAOYSA-N
XLogP3.30
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethylimidazol-1-yl)methylsulfanyl]chromen-4-one?
The IUPAC name of 3-[(2-ethylimidazol-1-yl)methylsulfanyl]chromen-4-one (CID 67928696) is 3-[(2-ethylimidazol-1-yl)methylsulfanyl]chromen-4-one.
What is the SMILES notation for 3-[(2-ethylimidazol-1-yl)methylsulfanyl]chromen-4-one?
The canonical SMILES for 3-[(2-ethylimidazol-1-yl)methylsulfanyl]chromen-4-one is CCc1nccn1CSc1coc2ccccc2c1=O.
What is the InChIKey of 3-[(2-ethylimidazol-1-yl)methylsulfanyl]chromen-4-one?
The InChIKey is WZZHUOZHYHBRRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O2S/c1-2-14-16-7-8-17(14)10-20-13-9-19-12-6-4-3-5-11(12)15(13)18/h3-9H,2,10H2,1H3.
What are the key properties of 3-[(2-ethylimidazol-1-yl)methylsulfanyl]chromen-4-one?
3-[(2-ethylimidazol-1-yl)methylsulfanyl]chromen-4-one has a molecular weight of 286.36 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethylimidazol-1-yl)methylsulfanyl]chromen-4-one is sourced from PubChem (CID 67928696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).