4-(3,5-difluorophenyl)-5-(2-fluoro-4-sulfanylphenyl)-2,2-dimethylfuran-3-one

C18H13F3O2S — CID 70908651

IUPAC4-(3,5-difluorophenyl)-5-(2-fluoro-4-sulfanylphenyl)-2,2-dimethylfuran-3-one
SMILESCC1(C)OC(c2ccc(S)cc2F)=C(c2cc(F)cc(F)c2)C1=O
InChIInChI=1S/C18H13F3O2S/c1-18(2)17(22)15(9-5-10(19)7-11(20)6-9)16(23-18)13-4-3-12(24)8-14(13)21/h3-8,24H,1-2H3
InChIKeyIWDHMVYBMIIXGZ-UHFFFAOYSA-N
MW350.36 g/mol
LogP4.64
Rot. Bonds2

About 4-(3,5-difluorophenyl)-5-(2-fluoro-4-sulfanylphenyl)-2,2-dimethylfuran-3-one

4-(3,5-difluorophenyl)-5-(2-fluoro-4-sulfanylphenyl)-2,2-dimethylfuran-3-one (PubChem CID 70908651) has the molecular formula C18H13F3O2S and a molecular weight of 350.36 g/mol. Its IUPAC name is 4-(3,5-difluorophenyl)-5-(2-fluoro-4-sulfanylphenyl)-2,2-dimethylfuran-3-one.

Molecular Properties

Compound Name4-(3,5-difluorophenyl)-5-(2-fluoro-4-sulfanylphenyl)-2,2-dimethylfuran-3-one
PubChem CID70908651
Molecular FormulaC18H13F3O2S
Molecular Weight350.36 g/mol
Exact Mass350.06
IUPAC Name4-(3,5-difluorophenyl)-5-(2-fluoro-4-sulfanylphenyl)-2,2-dimethylfuran-3-one
SMILESCC1(C)OC(c2ccc(S)cc2F)=C(c2cc(F)cc(F)c2)C1=O
InChIInChI=1S/C18H13F3O2S/c1-18(2)17(22)15(9-5-10(19)7-11(20)6-9)16(23-18)13-4-3-12(24)8-14(13)21/h3-8,24H,1-2H3
InChIKeyIWDHMVYBMIIXGZ-UHFFFAOYSA-N
XLogP4.64
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.36
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5-(4-aminoperoxysulfanyl-2-fluorophenyl)-4-(3,5-difluorophenyl)-2,2-dimethylfuran-3-one
CID 59243646
5-(2-fluoro-4-methylsulfinylphenyl)-2,2-dimethyl-4-phenylfuran-3-one
CID 18385736
4-(3,5-difluorophenyl)-5-(3,4-dimethylthiophen-2-yl)-2,2-dimethylfuran-3-one
CID 172821616
5-(2-fluoro-4-methylsulfinylphenyl)-2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]furan-3-one
CID 18385811
4-[3-fluoro-5-(trifluoromethyl)phenyl]-2,2-dimethyl-5-(4-methylsulfinylphenyl)furan-3-one
CID 18386027
5-(2-fluoro-4-methylsulfanylphenyl)-2,2-dimethyl-4-phenylfuran-3-one;1-(2-fluoro-4-methylsulfanylphenyl)-2-phenylethanone
CID 160665992
4-(2,5-difluorophenyl)-2,2-dimethyl-5-(4-methylsulfanylphenyl)furan-3-one
CID 18386099
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
4-(4-chlorophenyl)-5-(3-fluoro-4-methylsulfinylphenyl)-2,2-dimethylfuran-3-one
CID 18386031
[4-[3-(4-aminophenyl)-5,5-dimethyl-4-oxofuran-2-yl]-2-fluorophenyl]methanesulfinate
CID 174384620
[4-[3-(3-fluorophenyl)-5,5-dimethyl-4-oxofuran-2-yl]-2-methylphenyl]methyl-oxosulfanium
CID 174434196

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-difluorophenyl)-5-(2-fluoro-4-sulfanylphenyl)-2,2-dimethylfuran-3-one?
The IUPAC name of 4-(3,5-difluorophenyl)-5-(2-fluoro-4-sulfanylphenyl)-2,2-dimethylfuran-3-one (CID 70908651) is 4-(3,5-difluorophenyl)-5-(2-fluoro-4-sulfanylphenyl)-2,2-dimethylfuran-3-one.
What is the SMILES notation for 4-(3,5-difluorophenyl)-5-(2-fluoro-4-sulfanylphenyl)-2,2-dimethylfuran-3-one?
The canonical SMILES for 4-(3,5-difluorophenyl)-5-(2-fluoro-4-sulfanylphenyl)-2,2-dimethylfuran-3-one is CC1(C)OC(c2ccc(S)cc2F)=C(c2cc(F)cc(F)c2)C1=O.
What is the InChIKey of 4-(3,5-difluorophenyl)-5-(2-fluoro-4-sulfanylphenyl)-2,2-dimethylfuran-3-one?
The InChIKey is IWDHMVYBMIIXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3O2S/c1-18(2)17(22)15(9-5-10(19)7-11(20)6-9)16(23-18)13-4-3-12(24)8-14(13)21/h3-8,24H,1-2H3.
What are the key properties of 4-(3,5-difluorophenyl)-5-(2-fluoro-4-sulfanylphenyl)-2,2-dimethylfuran-3-one?
4-(3,5-difluorophenyl)-5-(2-fluoro-4-sulfanylphenyl)-2,2-dimethylfuran-3-one has a molecular weight of 350.36 g/mol, XLogP of 4.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-difluorophenyl)-5-(2-fluoro-4-sulfanylphenyl)-2,2-dimethylfuran-3-one is sourced from PubChem (CID 70908651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).