4-[4-(3,4-difluorophenyl)-2-ethylphenyl]-2,2,6,6-tetramethylthiane-3,5-dione

C23H24F2O2S — CID 90819659

IUPAC4-[4-(3,4-difluorophenyl)-2-ethylphenyl]-2,2,6,6-tetramethylthiane-3,5-dione
SMILESCCc1cc(-c2ccc(F)c(F)c2)ccc1C1C(=O)C(C)(C)SC(C)(C)C1=O
InChIInChI=1S/C23H24F2O2S/c1-6-13-11-14(15-8-10-17(24)18(25)12-15)7-9-16(13)19-20(26)22(2,3)28-23(4,5)21(19)27/h7-12,19H,6H2,1-5H3
InChIKeyJQFJGTCAHXSYBR-UHFFFAOYSA-N
MW402.51 g/mol
LogP5.72
Rot. Bonds3

About 4-[4-(3,4-difluorophenyl)-2-ethylphenyl]-2,2,6,6-tetramethylthiane-3,5-dione

4-[4-(3,4-difluorophenyl)-2-ethylphenyl]-2,2,6,6-tetramethylthiane-3,5-dione (PubChem CID 90819659) has the molecular formula C23H24F2O2S and a molecular weight of 402.51 g/mol. Its IUPAC name is 4-[4-(3,4-difluorophenyl)-2-ethylphenyl]-2,2,6,6-tetramethylthiane-3,5-dione.

Molecular Properties

Compound Name4-[4-(3,4-difluorophenyl)-2-ethylphenyl]-2,2,6,6-tetramethylthiane-3,5-dione
PubChem CID90819659
Molecular FormulaC23H24F2O2S
Molecular Weight402.51 g/mol
Exact Mass402.15
IUPAC Name4-[4-(3,4-difluorophenyl)-2-ethylphenyl]-2,2,6,6-tetramethylthiane-3,5-dione
SMILESCCc1cc(-c2ccc(F)c(F)c2)ccc1C1C(=O)C(C)(C)SC(C)(C)C1=O
InChIInChI=1S/C23H24F2O2S/c1-6-13-11-14(15-8-10-17(24)18(25)12-15)7-9-16(13)19-20(26)22(2,3)28-23(4,5)21(19)27/h7-12,19H,6H2,1-5H3
InChIKeyJQFJGTCAHXSYBR-UHFFFAOYSA-N
XLogP5.72
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.51
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,4-difluorophenyl)-2-ethylphenyl]-2,2,6,6-tetramethylthiane-3,5-dione?
The IUPAC name of 4-[4-(3,4-difluorophenyl)-2-ethylphenyl]-2,2,6,6-tetramethylthiane-3,5-dione (CID 90819659) is 4-[4-(3,4-difluorophenyl)-2-ethylphenyl]-2,2,6,6-tetramethylthiane-3,5-dione.
What is the SMILES notation for 4-[4-(3,4-difluorophenyl)-2-ethylphenyl]-2,2,6,6-tetramethylthiane-3,5-dione?
The canonical SMILES for 4-[4-(3,4-difluorophenyl)-2-ethylphenyl]-2,2,6,6-tetramethylthiane-3,5-dione is CCc1cc(-c2ccc(F)c(F)c2)ccc1C1C(=O)C(C)(C)SC(C)(C)C1=O.
What is the InChIKey of 4-[4-(3,4-difluorophenyl)-2-ethylphenyl]-2,2,6,6-tetramethylthiane-3,5-dione?
The InChIKey is JQFJGTCAHXSYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2O2S/c1-6-13-11-14(15-8-10-17(24)18(25)12-15)7-9-16(13)19-20(26)22(2,3)28-23(4,5)21(19)27/h7-12,19H,6H2,1-5H3.
What are the key properties of 4-[4-(3,4-difluorophenyl)-2-ethylphenyl]-2,2,6,6-tetramethylthiane-3,5-dione?
4-[4-(3,4-difluorophenyl)-2-ethylphenyl]-2,2,6,6-tetramethylthiane-3,5-dione has a molecular weight of 402.51 g/mol, XLogP of 5.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,4-difluorophenyl)-2-ethylphenyl]-2,2,6,6-tetramethylthiane-3,5-dione is sourced from PubChem (CID 90819659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).