5-(2-fluoro-4-methylsulfanylphenyl)-2,2-dimethyl-4-phenylfuran-3-one;1-(2-fluoro-4-methylsulfanylphenyl)-2-phenylethanone

C34H30F2O3S2 — CID 160665992

IUPAC5-(2-fluoro-4-methylsulfanylphenyl)-2,2-dimethyl-4-phenylfuran-3-one;1-(2-fluoro-4-methylsulfanylphenyl)-2-phenylethanone
SMILESCSc1ccc(C(=O)Cc2ccccc2)c(F)c1.CSc1ccc(C2=C(c3ccccc3)C(=O)C(C)(C)O2)c(F)c1
InChIInChI=1S/C19H17FO2S.C15H13FOS/c1-19(2)18(21)16(12-7-5-4-6-8-12)17(22-19)14-10-9-13(23-3)11-15(14)20;1-18-12-7-8-13(14(16)10-12)15(17)9-11-5-3-2-4-6-11/h4-11H,1-3H3;2-8,10H,9H2,1H3
InChIKeyRMHPCTZHONXITH-UHFFFAOYSA-N
MW588.74 g/mol
LogP8.77
Rot. Bonds7

About 5-(2-fluoro-4-methylsulfanylphenyl)-2,2-dimethyl-4-phenylfuran-3-one;1-(2-fluoro-4-methylsulfanylphenyl)-2-phenylethanone

5-(2-fluoro-4-methylsulfanylphenyl)-2,2-dimethyl-4-phenylfuran-3-one;1-(2-fluoro-4-methylsulfanylphenyl)-2-phenylethanone (PubChem CID 160665992) has the molecular formula C34H30F2O3S2 and a molecular weight of 588.74 g/mol. Its IUPAC name is 5-(2-fluoro-4-methylsulfanylphenyl)-2,2-dimethyl-4-phenylfuran-3-one;1-(2-fluoro-4-methylsulfanylphenyl)-2-phenylethanone.

Molecular Properties

Compound Name5-(2-fluoro-4-methylsulfanylphenyl)-2,2-dimethyl-4-phenylfuran-3-one;1-(2-fluoro-4-methylsulfanylphenyl)-2-phenylethanone
PubChem CID160665992
Molecular FormulaC34H30F2O3S2
Molecular Weight588.74 g/mol
Exact Mass588.16
IUPAC Name5-(2-fluoro-4-methylsulfanylphenyl)-2,2-dimethyl-4-phenylfuran-3-one;1-(2-fluoro-4-methylsulfanylphenyl)-2-phenylethanone
SMILESCSc1ccc(C(=O)Cc2ccccc2)c(F)c1.CSc1ccc(C2=C(c3ccccc3)C(=O)C(C)(C)O2)c(F)c1
InChIInChI=1S/C19H17FO2S.C15H13FOS/c1-19(2)18(21)16(12-7-5-4-6-8-12)17(22-19)14-10-9-13(23-3)11-15(14)20;1-18-12-7-8-13(14(16)10-12)15(17)9-11-5-3-2-4-6-11/h4-11H,1-3H3;2-8,10H,9H2,1H3
InChIKeyRMHPCTZHONXITH-UHFFFAOYSA-N
XLogP8.77
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.74
LogP ≤ 58.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-(2-fluoro-4-methylsulfanylphenyl)-2,2-dimethyl-4-phenylfuran-3-one;1-(2-fluoro-4-methylsulfanylphenyl)-2-phenylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(4-aminoperoxysulfanyl-2-fluorophenyl)-4-(3,5-difluorophenyl)-2,2-dimethylfuran-3-one
CID 59243646
[4-(5,5-dimethyl-4-oxo-3-phenylfuran-2-yl)-2-fluorophenyl]methyl-oxosulfanium
CID 174401900
4-(3,5-difluorophenyl)-5-(2-fluoro-4-sulfanylphenyl)-2,2-dimethylfuran-3-one
CID 70908651
1-(2,3-difluoro-4-methylphenyl)-2-phenylethanone
CID 107512541
4-(2,5-difluorophenyl)-2,2-dimethyl-5-(4-methylsulfanylphenyl)furan-3-one
CID 18386099
1-(2-chloro-4-fluoro-5-methylphenyl)-2-phenylethanone
CID 81045969
2-(2-fluoro-4-methylsulfanylphenyl)-2-oxoacetic acid
CID 117305144
1-(2-fluoro-4,5-dimethoxyphenyl)-2-phenylethanone
CID 62866029
1-[4-methyl-2-(2-phenylacetyl)phenyl]-2-phenylethanone
CID 141249588
1-(2,4-difluorophenyl)-2-(4-methylphenyl)ethanone
CID 43337683
2-fluoro-4-(4-methylsulfanylphenyl)benzoic acid
CID 53226428
1-(2-amino-4,5-difluorophenyl)-2-phenylethanone
CID 132915843

Frequently Asked Questions

What is the IUPAC name of 5-(2-fluoro-4-methylsulfanylphenyl)-2,2-dimethyl-4-phenylfuran-3-one;1-(2-fluoro-4-methylsulfanylphenyl)-2-phenylethanone?
The IUPAC name of 5-(2-fluoro-4-methylsulfanylphenyl)-2,2-dimethyl-4-phenylfuran-3-one;1-(2-fluoro-4-methylsulfanylphenyl)-2-phenylethanone (CID 160665992) is 5-(2-fluoro-4-methylsulfanylphenyl)-2,2-dimethyl-4-phenylfuran-3-one;1-(2-fluoro-4-methylsulfanylphenyl)-2-phenylethanone.
What is the SMILES notation for 5-(2-fluoro-4-methylsulfanylphenyl)-2,2-dimethyl-4-phenylfuran-3-one;1-(2-fluoro-4-methylsulfanylphenyl)-2-phenylethanone?
The canonical SMILES for 5-(2-fluoro-4-methylsulfanylphenyl)-2,2-dimethyl-4-phenylfuran-3-one;1-(2-fluoro-4-methylsulfanylphenyl)-2-phenylethanone is CSc1ccc(C(=O)Cc2ccccc2)c(F)c1.CSc1ccc(C2=C(c3ccccc3)C(=O)C(C)(C)O2)c(F)c1.
What is the InChIKey of 5-(2-fluoro-4-methylsulfanylphenyl)-2,2-dimethyl-4-phenylfuran-3-one;1-(2-fluoro-4-methylsulfanylphenyl)-2-phenylethanone?
The InChIKey is RMHPCTZHONXITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FO2S.C15H13FOS/c1-19(2)18(21)16(12-7-5-4-6-8-12)17(22-19)14-10-9-13(23-3)11-15(14)20;1-18-12-7-8-13(14(16)10-12)15(17)9-11-5-3-2-4-6-11/h4-11H,1-3H3;2-8,10H,9H2,1H3.
What are the key properties of 5-(2-fluoro-4-methylsulfanylphenyl)-2,2-dimethyl-4-phenylfuran-3-one;1-(2-fluoro-4-methylsulfanylphenyl)-2-phenylethanone?
5-(2-fluoro-4-methylsulfanylphenyl)-2,2-dimethyl-4-phenylfuran-3-one;1-(2-fluoro-4-methylsulfanylphenyl)-2-phenylethanone has a molecular weight of 588.74 g/mol, XLogP of 8.77, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluoro-4-methylsulfanylphenyl)-2,2-dimethyl-4-phenylfuran-3-one;1-(2-fluoro-4-methylsulfanylphenyl)-2-phenylethanone is sourced from PubChem (CID 160665992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).