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

C19H15F3OS2 — CID 18385763

IUPAC4-(3,5-difluorophenyl)-5-(3-fluoro-4-methylsulfanylphenyl)-2,2-dimethylfuran-3-thione
SMILESCSc1ccc(C2=C(c3cc(F)cc(F)c3)C(=S)C(C)(C)O2)cc1F
InChIInChI=1S/C19H15F3OS2/c1-19(2)18(24)16(11-6-12(20)9-13(21)7-11)17(23-19)10-4-5-15(25-3)14(22)8-10/h4-9H,1-3H3
InChIKeyVJDBNTHKGLNMMH-UHFFFAOYSA-N
MW380.46 g/mol
LogP5.87
Rot. Bonds3

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

4-(3,5-difluorophenyl)-5-(3-fluoro-4-methylsulfanylphenyl)-2,2-dimethylfuran-3-thione (PubChem CID 18385763) has the molecular formula C19H15F3OS2 and a molecular weight of 380.46 g/mol. Its IUPAC name is 4-(3,5-difluorophenyl)-5-(3-fluoro-4-methylsulfanylphenyl)-2,2-dimethylfuran-3-thione.

Molecular Properties

Compound Name4-(3,5-difluorophenyl)-5-(3-fluoro-4-methylsulfanylphenyl)-2,2-dimethylfuran-3-thione
PubChem CID18385763
Molecular FormulaC19H15F3OS2
Molecular Weight380.46 g/mol
Exact Mass380.05
IUPAC Name4-(3,5-difluorophenyl)-5-(3-fluoro-4-methylsulfanylphenyl)-2,2-dimethylfuran-3-thione
SMILESCSc1ccc(C2=C(c3cc(F)cc(F)c3)C(=S)C(C)(C)O2)cc1F
InChIInChI=1S/C19H15F3OS2/c1-19(2)18(24)16(11-6-12(20)9-13(21)7-11)17(23-19)10-4-5-15(25-3)14(22)8-10/h4-9H,1-3H3
InChIKeyVJDBNTHKGLNMMH-UHFFFAOYSA-N
XLogP5.87
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.46
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-difluorophenyl)-5-(3-fluoro-4-methylsulfanylphenyl)-2,2-dimethylfuran-3-thione?
The IUPAC name of 4-(3,5-difluorophenyl)-5-(3-fluoro-4-methylsulfanylphenyl)-2,2-dimethylfuran-3-thione (CID 18385763) is 4-(3,5-difluorophenyl)-5-(3-fluoro-4-methylsulfanylphenyl)-2,2-dimethylfuran-3-thione.
What is the SMILES notation for 4-(3,5-difluorophenyl)-5-(3-fluoro-4-methylsulfanylphenyl)-2,2-dimethylfuran-3-thione?
The canonical SMILES for 4-(3,5-difluorophenyl)-5-(3-fluoro-4-methylsulfanylphenyl)-2,2-dimethylfuran-3-thione is CSc1ccc(C2=C(c3cc(F)cc(F)c3)C(=S)C(C)(C)O2)cc1F.
What is the InChIKey of 4-(3,5-difluorophenyl)-5-(3-fluoro-4-methylsulfanylphenyl)-2,2-dimethylfuran-3-thione?
The InChIKey is VJDBNTHKGLNMMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3OS2/c1-19(2)18(24)16(11-6-12(20)9-13(21)7-11)17(23-19)10-4-5-15(25-3)14(22)8-10/h4-9H,1-3H3.
What are the key properties of 4-(3,5-difluorophenyl)-5-(3-fluoro-4-methylsulfanylphenyl)-2,2-dimethylfuran-3-thione?
4-(3,5-difluorophenyl)-5-(3-fluoro-4-methylsulfanylphenyl)-2,2-dimethylfuran-3-thione has a molecular weight of 380.46 g/mol, XLogP of 5.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-difluorophenyl)-5-(3-fluoro-4-methylsulfanylphenyl)-2,2-dimethylfuran-3-thione is sourced from PubChem (CID 18385763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).