4-(3,5-difluorophenyl)-5-(3-fluoro-4-methylsulfonylphenyl)-2,2-dimethylfuran-3-thione

C19H15F3O3S2 — CID 18386022

IUPAC4-(3,5-difluorophenyl)-5-(3-fluoro-4-methylsulfonylphenyl)-2,2-dimethylfuran-3-thione
SMILESCC1(C)OC(c2ccc(S(C)(=O)=O)c(F)c2)=C(c2cc(F)cc(F)c2)C1=S
InChIInChI=1S/C19H15F3O3S2/c1-19(2)18(26)16(11-6-12(20)9-13(21)7-11)17(25-19)10-4-5-15(14(22)8-10)27(3,23)24/h4-9H,1-3H3
InChIKeyZICZBFZOXZMPNF-UHFFFAOYSA-N
MW412.45 g/mol
LogP4.55
Rot. Bonds3

About 4-(3,5-difluorophenyl)-5-(3-fluoro-4-methylsulfonylphenyl)-2,2-dimethylfuran-3-thione

4-(3,5-difluorophenyl)-5-(3-fluoro-4-methylsulfonylphenyl)-2,2-dimethylfuran-3-thione (PubChem CID 18386022) has the molecular formula C19H15F3O3S2 and a molecular weight of 412.45 g/mol. Its IUPAC name is 4-(3,5-difluorophenyl)-5-(3-fluoro-4-methylsulfonylphenyl)-2,2-dimethylfuran-3-thione.

Molecular Properties

Compound Name4-(3,5-difluorophenyl)-5-(3-fluoro-4-methylsulfonylphenyl)-2,2-dimethylfuran-3-thione
PubChem CID18386022
Molecular FormulaC19H15F3O3S2
Molecular Weight412.45 g/mol
Exact Mass412.04
IUPAC Name4-(3,5-difluorophenyl)-5-(3-fluoro-4-methylsulfonylphenyl)-2,2-dimethylfuran-3-thione
SMILESCC1(C)OC(c2ccc(S(C)(=O)=O)c(F)c2)=C(c2cc(F)cc(F)c2)C1=S
InChIInChI=1S/C19H15F3O3S2/c1-19(2)18(26)16(11-6-12(20)9-13(21)7-11)17(25-19)10-4-5-15(14(22)8-10)27(3,23)24/h4-9H,1-3H3
InChIKeyZICZBFZOXZMPNF-UHFFFAOYSA-N
XLogP4.55
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-(3,5-difluorophenyl)-5-(3-fluoro-4-methylsulfonylphenyl)-2,2-dimethylfuran-3-thione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-difluorophenyl)-5-(3-fluoro-4-methylsulfonylphenyl)-2,2-dimethylfuran-3-thione?
The IUPAC name of 4-(3,5-difluorophenyl)-5-(3-fluoro-4-methylsulfonylphenyl)-2,2-dimethylfuran-3-thione (CID 18386022) is 4-(3,5-difluorophenyl)-5-(3-fluoro-4-methylsulfonylphenyl)-2,2-dimethylfuran-3-thione.
What is the SMILES notation for 4-(3,5-difluorophenyl)-5-(3-fluoro-4-methylsulfonylphenyl)-2,2-dimethylfuran-3-thione?
The canonical SMILES for 4-(3,5-difluorophenyl)-5-(3-fluoro-4-methylsulfonylphenyl)-2,2-dimethylfuran-3-thione is CC1(C)OC(c2ccc(S(C)(=O)=O)c(F)c2)=C(c2cc(F)cc(F)c2)C1=S.
What is the InChIKey of 4-(3,5-difluorophenyl)-5-(3-fluoro-4-methylsulfonylphenyl)-2,2-dimethylfuran-3-thione?
The InChIKey is ZICZBFZOXZMPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3O3S2/c1-19(2)18(26)16(11-6-12(20)9-13(21)7-11)17(25-19)10-4-5-15(14(22)8-10)27(3,23)24/h4-9H,1-3H3.
What are the key properties of 4-(3,5-difluorophenyl)-5-(3-fluoro-4-methylsulfonylphenyl)-2,2-dimethylfuran-3-thione?
4-(3,5-difluorophenyl)-5-(3-fluoro-4-methylsulfonylphenyl)-2,2-dimethylfuran-3-thione has a molecular weight of 412.45 g/mol, XLogP of 4.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-difluorophenyl)-5-(3-fluoro-4-methylsulfonylphenyl)-2,2-dimethylfuran-3-thione is sourced from PubChem (CID 18386022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).