3-(2-fluoro-4-methylsulfanylphenyl)-4-[4-(2-methylpropyl)phenyl]-2H-furan-5-one

C21H21FO2S — CID 10132933

IUPAC3-(2-fluoro-4-methylsulfanylphenyl)-4-[4-(2-methylpropyl)phenyl]-2H-furan-5-one
SMILESCSc1ccc(C2=C(c3ccc(CC(C)C)cc3)C(=O)OC2)c(F)c1
InChIInChI=1S/C21H21FO2S/c1-13(2)10-14-4-6-15(7-5-14)20-18(12-24-21(20)23)17-9-8-16(25-3)11-19(17)22/h4-9,11,13H,10,12H2,1-3H3
InChIKeyKIHIZFBRMYLVAR-UHFFFAOYSA-N
MW356.46 g/mol
LogP5.21
Rot. Bonds5

About 3-(2-fluoro-4-methylsulfanylphenyl)-4-[4-(2-methylpropyl)phenyl]-2H-furan-5-one

3-(2-fluoro-4-methylsulfanylphenyl)-4-[4-(2-methylpropyl)phenyl]-2H-furan-5-one (PubChem CID 10132933) has the molecular formula C21H21FO2S and a molecular weight of 356.46 g/mol. Its IUPAC name is 3-(2-fluoro-4-methylsulfanylphenyl)-4-[4-(2-methylpropyl)phenyl]-2H-furan-5-one.

Molecular Properties

Compound Name3-(2-fluoro-4-methylsulfanylphenyl)-4-[4-(2-methylpropyl)phenyl]-2H-furan-5-one
PubChem CID10132933
Molecular FormulaC21H21FO2S
Molecular Weight356.46 g/mol
Exact Mass356.12
IUPAC Name3-(2-fluoro-4-methylsulfanylphenyl)-4-[4-(2-methylpropyl)phenyl]-2H-furan-5-one
SMILESCSc1ccc(C2=C(c3ccc(CC(C)C)cc3)C(=O)OC2)c(F)c1
InChIInChI=1S/C21H21FO2S/c1-13(2)10-14-4-6-15(7-5-14)20-18(12-24-21(20)23)17-9-8-16(25-3)11-19(17)22/h4-9,11,13H,10,12H2,1-3H3
InChIKeyKIHIZFBRMYLVAR-UHFFFAOYSA-N
XLogP5.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.46
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-4-methylsulfanylphenyl)-4-[4-(2-methylpropyl)phenyl]-2H-furan-5-one?
The IUPAC name of 3-(2-fluoro-4-methylsulfanylphenyl)-4-[4-(2-methylpropyl)phenyl]-2H-furan-5-one (CID 10132933) is 3-(2-fluoro-4-methylsulfanylphenyl)-4-[4-(2-methylpropyl)phenyl]-2H-furan-5-one.
What is the SMILES notation for 3-(2-fluoro-4-methylsulfanylphenyl)-4-[4-(2-methylpropyl)phenyl]-2H-furan-5-one?
The canonical SMILES for 3-(2-fluoro-4-methylsulfanylphenyl)-4-[4-(2-methylpropyl)phenyl]-2H-furan-5-one is CSc1ccc(C2=C(c3ccc(CC(C)C)cc3)C(=O)OC2)c(F)c1.
What is the InChIKey of 3-(2-fluoro-4-methylsulfanylphenyl)-4-[4-(2-methylpropyl)phenyl]-2H-furan-5-one?
The InChIKey is KIHIZFBRMYLVAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FO2S/c1-13(2)10-14-4-6-15(7-5-14)20-18(12-24-21(20)23)17-9-8-16(25-3)11-19(17)22/h4-9,11,13H,10,12H2,1-3H3.
What are the key properties of 3-(2-fluoro-4-methylsulfanylphenyl)-4-[4-(2-methylpropyl)phenyl]-2H-furan-5-one?
3-(2-fluoro-4-methylsulfanylphenyl)-4-[4-(2-methylpropyl)phenyl]-2H-furan-5-one has a molecular weight of 356.46 g/mol, XLogP of 5.21, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-4-methylsulfanylphenyl)-4-[4-(2-methylpropyl)phenyl]-2H-furan-5-one is sourced from PubChem (CID 10132933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).