4-[2-ethyl-4-(2,4,5-trifluorophenyl)phenyl]-2,2,6,6-tetramethyl-1-oxothiane-3,5-dione

C23H23F3O3S — CID 90854294

IUPAC4-[2-ethyl-4-(2,4,5-trifluorophenyl)phenyl]-2,2,6,6-tetramethyl-1-oxothiane-3,5-dione
SMILESCCc1cc(-c2cc(F)c(F)cc2F)ccc1C1C(=O)C(C)(C)S(=O)C(C)(C)C1=O
InChIInChI=1S/C23H23F3O3S/c1-6-12-9-13(15-10-17(25)18(26)11-16(15)24)7-8-14(12)19-20(27)22(2,3)30(29)23(4,5)21(19)28/h7-11,19H,6H2,1-5H3
InChIKeyLKSKQTOJUZYSSI-UHFFFAOYSA-N
MW436.50 g/mol
LogP4.87
Rot. Bonds3

About 4-[2-ethyl-4-(2,4,5-trifluorophenyl)phenyl]-2,2,6,6-tetramethyl-1-oxothiane-3,5-dione

4-[2-ethyl-4-(2,4,5-trifluorophenyl)phenyl]-2,2,6,6-tetramethyl-1-oxothiane-3,5-dione (PubChem CID 90854294) has the molecular formula C23H23F3O3S and a molecular weight of 436.50 g/mol. Its IUPAC name is 4-[2-ethyl-4-(2,4,5-trifluorophenyl)phenyl]-2,2,6,6-tetramethyl-1-oxothiane-3,5-dione.

Molecular Properties

Compound Name4-[2-ethyl-4-(2,4,5-trifluorophenyl)phenyl]-2,2,6,6-tetramethyl-1-oxothiane-3,5-dione
PubChem CID90854294
Molecular FormulaC23H23F3O3S
Molecular Weight436.50 g/mol
Exact Mass436.13
IUPAC Name4-[2-ethyl-4-(2,4,5-trifluorophenyl)phenyl]-2,2,6,6-tetramethyl-1-oxothiane-3,5-dione
SMILESCCc1cc(-c2cc(F)c(F)cc2F)ccc1C1C(=O)C(C)(C)S(=O)C(C)(C)C1=O
InChIInChI=1S/C23H23F3O3S/c1-6-12-9-13(15-10-17(25)18(26)11-16(15)24)7-8-14(12)19-20(27)22(2,3)30(29)23(4,5)21(19)28/h7-11,19H,6H2,1-5H3
InChIKeyLKSKQTOJUZYSSI-UHFFFAOYSA-N
XLogP4.87
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-ethyl-4-(2,4,5-trifluorophenyl)phenyl]-2,2,6,6-tetramethyl-1-oxothiane-3,5-dione?
The IUPAC name of 4-[2-ethyl-4-(2,4,5-trifluorophenyl)phenyl]-2,2,6,6-tetramethyl-1-oxothiane-3,5-dione (CID 90854294) is 4-[2-ethyl-4-(2,4,5-trifluorophenyl)phenyl]-2,2,6,6-tetramethyl-1-oxothiane-3,5-dione.
What is the SMILES notation for 4-[2-ethyl-4-(2,4,5-trifluorophenyl)phenyl]-2,2,6,6-tetramethyl-1-oxothiane-3,5-dione?
The canonical SMILES for 4-[2-ethyl-4-(2,4,5-trifluorophenyl)phenyl]-2,2,6,6-tetramethyl-1-oxothiane-3,5-dione is CCc1cc(-c2cc(F)c(F)cc2F)ccc1C1C(=O)C(C)(C)S(=O)C(C)(C)C1=O.
What is the InChIKey of 4-[2-ethyl-4-(2,4,5-trifluorophenyl)phenyl]-2,2,6,6-tetramethyl-1-oxothiane-3,5-dione?
The InChIKey is LKSKQTOJUZYSSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3O3S/c1-6-12-9-13(15-10-17(25)18(26)11-16(15)24)7-8-14(12)19-20(27)22(2,3)30(29)23(4,5)21(19)28/h7-11,19H,6H2,1-5H3.
What are the key properties of 4-[2-ethyl-4-(2,4,5-trifluorophenyl)phenyl]-2,2,6,6-tetramethyl-1-oxothiane-3,5-dione?
4-[2-ethyl-4-(2,4,5-trifluorophenyl)phenyl]-2,2,6,6-tetramethyl-1-oxothiane-3,5-dione has a molecular weight of 436.50 g/mol, XLogP of 4.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-ethyl-4-(2,4,5-trifluorophenyl)phenyl]-2,2,6,6-tetramethyl-1-oxothiane-3,5-dione is sourced from PubChem (CID 90854294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).