2-[1-(4-fluorophenyl)ethenoxy]-3-sulfanylidenebenzo[de]isoquinolin-1-one

C20H12FNO2S — CID 89125369

IUPAC2-[1-(4-fluorophenyl)ethenoxy]-3-sulfanylidenebenzo[de]isoquinolin-1-one
SMILESC=C(ON1C(=O)c2cccc3cccc(c23)C1=S)c1ccc(F)cc1
InChIInChI=1S/C20H12FNO2S/c1-12(13-8-10-15(21)11-9-13)24-22-19(23)16-6-2-4-14-5-3-7-17(18(14)16)20(22)25/h2-11H,1H2
InChIKeyMKHOMENUDWOZJC-UHFFFAOYSA-N
MW349.39 g/mol
LogP4.71
Rot. Bonds3

About 2-[1-(4-fluorophenyl)ethenoxy]-3-sulfanylidenebenzo[de]isoquinolin-1-one

2-[1-(4-fluorophenyl)ethenoxy]-3-sulfanylidenebenzo[de]isoquinolin-1-one (PubChem CID 89125369) has the molecular formula C20H12FNO2S and a molecular weight of 349.39 g/mol. Its IUPAC name is 2-[1-(4-fluorophenyl)ethenoxy]-3-sulfanylidenebenzo[de]isoquinolin-1-one.

Molecular Properties

Compound Name2-[1-(4-fluorophenyl)ethenoxy]-3-sulfanylidenebenzo[de]isoquinolin-1-one
PubChem CID89125369
Molecular FormulaC20H12FNO2S
Molecular Weight349.39 g/mol
Exact Mass349.06
IUPAC Name2-[1-(4-fluorophenyl)ethenoxy]-3-sulfanylidenebenzo[de]isoquinolin-1-one
SMILESC=C(ON1C(=O)c2cccc3cccc(c23)C1=S)c1ccc(F)cc1
InChIInChI=1S/C20H12FNO2S/c1-12(13-8-10-15(21)11-9-13)24-22-19(23)16-6-2-4-14-5-3-7-17(18(14)16)20(22)25/h2-11H,1H2
InChIKeyMKHOMENUDWOZJC-UHFFFAOYSA-N
XLogP4.71
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-fluorophenyl)ethenoxy]-3-sulfanylidenebenzo[de]isoquinolin-1-one?
The IUPAC name of 2-[1-(4-fluorophenyl)ethenoxy]-3-sulfanylidenebenzo[de]isoquinolin-1-one (CID 89125369) is 2-[1-(4-fluorophenyl)ethenoxy]-3-sulfanylidenebenzo[de]isoquinolin-1-one.
What is the SMILES notation for 2-[1-(4-fluorophenyl)ethenoxy]-3-sulfanylidenebenzo[de]isoquinolin-1-one?
The canonical SMILES for 2-[1-(4-fluorophenyl)ethenoxy]-3-sulfanylidenebenzo[de]isoquinolin-1-one is C=C(ON1C(=O)c2cccc3cccc(c23)C1=S)c1ccc(F)cc1.
What is the InChIKey of 2-[1-(4-fluorophenyl)ethenoxy]-3-sulfanylidenebenzo[de]isoquinolin-1-one?
The InChIKey is MKHOMENUDWOZJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12FNO2S/c1-12(13-8-10-15(21)11-9-13)24-22-19(23)16-6-2-4-14-5-3-7-17(18(14)16)20(22)25/h2-11H,1H2.
What are the key properties of 2-[1-(4-fluorophenyl)ethenoxy]-3-sulfanylidenebenzo[de]isoquinolin-1-one?
2-[1-(4-fluorophenyl)ethenoxy]-3-sulfanylidenebenzo[de]isoquinolin-1-one has a molecular weight of 349.39 g/mol, XLogP of 4.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-fluorophenyl)ethenoxy]-3-sulfanylidenebenzo[de]isoquinolin-1-one is sourced from PubChem (CID 89125369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).