4-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)-2H-furan-5-one

C17H13FO2S — CID 118721980

IUPAC4-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)-2H-furan-5-one
SMILESCSc1ccc(C2=C(c3ccc(F)cc3)C(=O)OC2)cc1
InChIInChI=1S/C17H13FO2S/c1-21-14-8-4-11(5-9-14)15-10-20-17(19)16(15)12-2-6-13(18)7-3-12/h2-9H,10H2,1H3
InChIKeyJBUAEZVHFCPBNJ-UHFFFAOYSA-N
MW300.35 g/mol
LogP4.02
Rot. Bonds3

About 4-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)-2H-furan-5-one

4-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)-2H-furan-5-one (PubChem CID 118721980) has the molecular formula C17H13FO2S and a molecular weight of 300.35 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)-2H-furan-5-one.

Molecular Properties

Compound Name4-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)-2H-furan-5-one
PubChem CID118721980
Molecular FormulaC17H13FO2S
Molecular Weight300.35 g/mol
Exact Mass300.06
IUPAC Name4-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)-2H-furan-5-one
SMILESCSc1ccc(C2=C(c3ccc(F)cc3)C(=O)OC2)cc1
InChIInChI=1S/C17H13FO2S/c1-21-14-8-4-11(5-9-14)15-10-20-17(19)16(15)12-2-6-13(18)7-3-12/h2-9H,10H2,1H3
InChIKeyJBUAEZVHFCPBNJ-UHFFFAOYSA-N
XLogP4.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 54.02
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 4-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)-2H-furan-5-one?
The IUPAC name of 4-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)-2H-furan-5-one (CID 118721980) is 4-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)-2H-furan-5-one.
What is the SMILES notation for 4-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)-2H-furan-5-one?
The canonical SMILES for 4-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)-2H-furan-5-one is CSc1ccc(C2=C(c3ccc(F)cc3)C(=O)OC2)cc1.
What is the InChIKey of 4-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)-2H-furan-5-one?
The InChIKey is JBUAEZVHFCPBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FO2S/c1-21-14-8-4-11(5-9-14)15-10-20-17(19)16(15)12-2-6-13(18)7-3-12/h2-9H,10H2,1H3.
What are the key properties of 4-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)-2H-furan-5-one?
4-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)-2H-furan-5-one has a molecular weight of 300.35 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)-2H-furan-5-one is sourced from PubChem (CID 118721980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).