2-(2-ethylsulfanylethyl)-6-fluoro-2,3-dihydrochromen-4-one

C13H15FO2S — CID 114672037

IUPAC2-(2-ethylsulfanylethyl)-6-fluoro-2,3-dihydrochromen-4-one
SMILESCCSCCC1CC(=O)c2cc(F)ccc2O1
InChIInChI=1S/C13H15FO2S/c1-2-17-6-5-10-8-12(15)11-7-9(14)3-4-13(11)16-10/h3-4,7,10H,2,5-6,8H2,1H3
InChIKeyRDYYMFMOGLPYHL-UHFFFAOYSA-N
MW254.33 g/mol
LogP3.30
Rot. Bonds4

About 2-(2-ethylsulfanylethyl)-6-fluoro-2,3-dihydrochromen-4-one

2-(2-ethylsulfanylethyl)-6-fluoro-2,3-dihydrochromen-4-one (PubChem CID 114672037) has the molecular formula C13H15FO2S and a molecular weight of 254.33 g/mol. Its IUPAC name is 2-(2-ethylsulfanylethyl)-6-fluoro-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name2-(2-ethylsulfanylethyl)-6-fluoro-2,3-dihydrochromen-4-one
PubChem CID114672037
Molecular FormulaC13H15FO2S
Molecular Weight254.33 g/mol
Exact Mass254.08
IUPAC Name2-(2-ethylsulfanylethyl)-6-fluoro-2,3-dihydrochromen-4-one
SMILESCCSCCC1CC(=O)c2cc(F)ccc2O1
InChIInChI=1S/C13H15FO2S/c1-2-17-6-5-10-8-12(15)11-7-9(14)3-4-13(11)16-10/h3-4,7,10H,2,5-6,8H2,1H3
InChIKeyRDYYMFMOGLPYHL-UHFFFAOYSA-N
XLogP3.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(2-ethylsulfanylethyl)-6-fluoro-2,3-dihydrochromen-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylsulfanylethyl)-6-fluoro-2,3-dihydrochromen-4-one?
The IUPAC name of 2-(2-ethylsulfanylethyl)-6-fluoro-2,3-dihydrochromen-4-one (CID 114672037) is 2-(2-ethylsulfanylethyl)-6-fluoro-2,3-dihydrochromen-4-one.
What is the SMILES notation for 2-(2-ethylsulfanylethyl)-6-fluoro-2,3-dihydrochromen-4-one?
The canonical SMILES for 2-(2-ethylsulfanylethyl)-6-fluoro-2,3-dihydrochromen-4-one is CCSCCC1CC(=O)c2cc(F)ccc2O1.
What is the InChIKey of 2-(2-ethylsulfanylethyl)-6-fluoro-2,3-dihydrochromen-4-one?
The InChIKey is RDYYMFMOGLPYHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO2S/c1-2-17-6-5-10-8-12(15)11-7-9(14)3-4-13(11)16-10/h3-4,7,10H,2,5-6,8H2,1H3.
What are the key properties of 2-(2-ethylsulfanylethyl)-6-fluoro-2,3-dihydrochromen-4-one?
2-(2-ethylsulfanylethyl)-6-fluoro-2,3-dihydrochromen-4-one has a molecular weight of 254.33 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylsulfanylethyl)-6-fluoro-2,3-dihydrochromen-4-one is sourced from PubChem (CID 114672037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).