4-(2,5-difluorophenyl)-2,2-dimethyl-5-(4-methylsulfanylphenyl)furan-3-one

C19H16F2O2S — CID 18386099

IUPAC4-(2,5-difluorophenyl)-2,2-dimethyl-5-(4-methylsulfanylphenyl)furan-3-one
SMILESCSc1ccc(C2=C(c3cc(F)ccc3F)C(=O)C(C)(C)O2)cc1
InChIInChI=1S/C19H16F2O2S/c1-19(2)18(22)16(14-10-12(20)6-9-15(14)21)17(23-19)11-4-7-13(24-3)8-5-11/h4-10H,1-3H3
InChIKeyXBBUCKMLZSWGNZ-UHFFFAOYSA-N
MW346.40 g/mol
LogP4.93
Rot. Bonds3

About 4-(2,5-difluorophenyl)-2,2-dimethyl-5-(4-methylsulfanylphenyl)furan-3-one

4-(2,5-difluorophenyl)-2,2-dimethyl-5-(4-methylsulfanylphenyl)furan-3-one (PubChem CID 18386099) has the molecular formula C19H16F2O2S and a molecular weight of 346.40 g/mol. Its IUPAC name is 4-(2,5-difluorophenyl)-2,2-dimethyl-5-(4-methylsulfanylphenyl)furan-3-one.

Molecular Properties

Compound Name4-(2,5-difluorophenyl)-2,2-dimethyl-5-(4-methylsulfanylphenyl)furan-3-one
PubChem CID18386099
Molecular FormulaC19H16F2O2S
Molecular Weight346.40 g/mol
Exact Mass346.08
IUPAC Name4-(2,5-difluorophenyl)-2,2-dimethyl-5-(4-methylsulfanylphenyl)furan-3-one
SMILESCSc1ccc(C2=C(c3cc(F)ccc3F)C(=O)C(C)(C)O2)cc1
InChIInChI=1S/C19H16F2O2S/c1-19(2)18(22)16(14-10-12(20)6-9-15(14)21)17(23-19)11-4-7-13(24-3)8-5-11/h4-10H,1-3H3
InChIKeyXBBUCKMLZSWGNZ-UHFFFAOYSA-N
XLogP4.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.40
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(3-bromo-4-methylsulfonylphenyl)-4-(2,5-difluorophenyl)-2,2-dimethylfuran-3-one
CID 18385954
4-[3-(3-fluorophenyl)-5,5-dimethyl-4-oxofuran-2-yl]benzenesulfinate
CID 144852186
4-[4-(3-fluorophenyl)phenyl]-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one
CID 18386002
5-(4-aminoperoxysulfanyl-2-fluorophenyl)-4-(3,5-difluorophenyl)-2,2-dimethylfuran-3-one
CID 59243646
4-(4-chlorophenyl)-5-(3-fluoro-4-methylsulfinylphenyl)-2,2-dimethylfuran-3-one
CID 18386031
4-(3,5-difluorophenyl)-5-(2-fluoro-4-sulfanylphenyl)-2,2-dimethylfuran-3-one
CID 70908651
5-(2-fluoro-4-methylsulfanylphenyl)-2,2-dimethyl-4-phenylfuran-3-one;1-(2-fluoro-4-methylsulfanylphenyl)-2-phenylethanone
CID 160665992
4-[2-(4-chlorophenyl)-5,5-dimethyl-4-oxofuran-3-yl]benzenesulfonamide
CID 142769920
4-(3-fluorophenyl)-2,2-dimethyl-5-(3-methyl-4-methylsulfanylphenyl)furan-3-one;4-(3-fluorophenyl)-2,2-dimethyl-5-(3-methyl-4-methylsulfonylphenyl)furan-3-one
CID 158038502
5-(4-aminoperoxysulfanyl-3-methylphenyl)-4-(3-fluorophenyl)-2,2-dimethylfuran-3-one
CID 59243643
4-(2,6-difluorophenyl)-5-(3-fluoro-4-methylsulfonylphenyl)-2,2-dimethylfuran-3-one
CID 18385676
4-[3-fluoro-5-(trifluoromethyl)phenyl]-2,2-dimethyl-5-(4-methylsulfinylphenyl)furan-3-one
CID 18386027

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-difluorophenyl)-2,2-dimethyl-5-(4-methylsulfanylphenyl)furan-3-one?
The IUPAC name of 4-(2,5-difluorophenyl)-2,2-dimethyl-5-(4-methylsulfanylphenyl)furan-3-one (CID 18386099) is 4-(2,5-difluorophenyl)-2,2-dimethyl-5-(4-methylsulfanylphenyl)furan-3-one.
What is the SMILES notation for 4-(2,5-difluorophenyl)-2,2-dimethyl-5-(4-methylsulfanylphenyl)furan-3-one?
The canonical SMILES for 4-(2,5-difluorophenyl)-2,2-dimethyl-5-(4-methylsulfanylphenyl)furan-3-one is CSc1ccc(C2=C(c3cc(F)ccc3F)C(=O)C(C)(C)O2)cc1.
What is the InChIKey of 4-(2,5-difluorophenyl)-2,2-dimethyl-5-(4-methylsulfanylphenyl)furan-3-one?
The InChIKey is XBBUCKMLZSWGNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2O2S/c1-19(2)18(22)16(14-10-12(20)6-9-15(14)21)17(23-19)11-4-7-13(24-3)8-5-11/h4-10H,1-3H3.
What are the key properties of 4-(2,5-difluorophenyl)-2,2-dimethyl-5-(4-methylsulfanylphenyl)furan-3-one?
4-(2,5-difluorophenyl)-2,2-dimethyl-5-(4-methylsulfanylphenyl)furan-3-one has a molecular weight of 346.40 g/mol, XLogP of 4.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-difluorophenyl)-2,2-dimethyl-5-(4-methylsulfanylphenyl)furan-3-one is sourced from PubChem (CID 18386099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).