4-[5-(4-chlorophenyl)-2-ethylphenyl]-2,2,6,6-tetramethyl-1-oxothiane-3,5-dione

C23H25ClO3S — CID 91077401

IUPAC4-[5-(4-chlorophenyl)-2-ethylphenyl]-2,2,6,6-tetramethyl-1-oxothiane-3,5-dione
SMILESCCc1ccc(-c2ccc(Cl)cc2)cc1C1C(=O)C(C)(C)S(=O)C(C)(C)C1=O
InChIInChI=1S/C23H25ClO3S/c1-6-14-7-8-16(15-9-11-17(24)12-10-15)13-18(14)19-20(25)22(2,3)28(27)23(4,5)21(19)26/h7-13,19H,6H2,1-5H3
InChIKeyAGWHPUYMKWQLLG-UHFFFAOYSA-N
MW416.97 g/mol
LogP5.11
Rot. Bonds3

About 4-[5-(4-chlorophenyl)-2-ethylphenyl]-2,2,6,6-tetramethyl-1-oxothiane-3,5-dione

4-[5-(4-chlorophenyl)-2-ethylphenyl]-2,2,6,6-tetramethyl-1-oxothiane-3,5-dione (PubChem CID 91077401) has the molecular formula C23H25ClO3S and a molecular weight of 416.97 g/mol. Its IUPAC name is 4-[5-(4-chlorophenyl)-2-ethylphenyl]-2,2,6,6-tetramethyl-1-oxothiane-3,5-dione.

Molecular Properties

Compound Name4-[5-(4-chlorophenyl)-2-ethylphenyl]-2,2,6,6-tetramethyl-1-oxothiane-3,5-dione
PubChem CID91077401
Molecular FormulaC23H25ClO3S
Molecular Weight416.97 g/mol
Exact Mass416.12
IUPAC Name4-[5-(4-chlorophenyl)-2-ethylphenyl]-2,2,6,6-tetramethyl-1-oxothiane-3,5-dione
SMILESCCc1ccc(-c2ccc(Cl)cc2)cc1C1C(=O)C(C)(C)S(=O)C(C)(C)C1=O
InChIInChI=1S/C23H25ClO3S/c1-6-14-7-8-16(15-9-11-17(24)12-10-15)13-18(14)19-20(25)22(2,3)28(27)23(4,5)21(19)26/h7-13,19H,6H2,1-5H3
InChIKeyAGWHPUYMKWQLLG-UHFFFAOYSA-N
XLogP5.11
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.97
LogP ≤ 55.11
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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Related Compounds

2-[5-(4-chlorophenyl)-2-ethylphenyl]-4,4-dimethylcyclohexane-1,3-dione
CID 123311699
6-[5-(5-chloro-2-methylphenyl)-2-ethylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
CID 90822958
3-[5-(4-chlorophenyl)-2-ethylphenyl]bicyclo[3.2.1]oct-6-ene-2,4-dione
CID 131731828
4-[2-ethyl-5-(3,4,5-trichlorophenyl)phenyl]-2,2,6,6-tetramethyloxane-3,5-dione
CID 90911567
(1R,5S,6R)-6-(4-chlorophenyl)-3-[5-(4-chlorophenyl)-2-ethylphenyl]-1-methyl-8-oxabicyclo[3.2.1]octane-2,4-dione
CID 90967200
6-[5-(2,5-dichlorophenyl)-2-ethylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
CID 91108411
6-[5-(5-chloro-2-fluorophenyl)-2-ethylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
CID 91473996
6-[5-(4-chloro-2-methylphenyl)-2-ethylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
CID 91295744
(1R,2S,6R,7S)-4-[5-(4-chlorophenyl)-2-ethylphenyl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 123959064
6-[2-ethyl-5-(4-propan-2-ylsulfanylphenyl)phenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
CID 90840561
2-[5-(2,4-dichloro-6-fluorophenyl)-2-ethylphenyl]-5,5-dimethylcyclohexane-1,3-dione
CID 123335839
(1R,2S,6R,7S)-4-[5-(2,4-dichlorophenyl)-2-ethylphenyl]-1,7-dimethyl-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 123662326

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-chlorophenyl)-2-ethylphenyl]-2,2,6,6-tetramethyl-1-oxothiane-3,5-dione?
The IUPAC name of 4-[5-(4-chlorophenyl)-2-ethylphenyl]-2,2,6,6-tetramethyl-1-oxothiane-3,5-dione (CID 91077401) is 4-[5-(4-chlorophenyl)-2-ethylphenyl]-2,2,6,6-tetramethyl-1-oxothiane-3,5-dione.
What is the SMILES notation for 4-[5-(4-chlorophenyl)-2-ethylphenyl]-2,2,6,6-tetramethyl-1-oxothiane-3,5-dione?
The canonical SMILES for 4-[5-(4-chlorophenyl)-2-ethylphenyl]-2,2,6,6-tetramethyl-1-oxothiane-3,5-dione is CCc1ccc(-c2ccc(Cl)cc2)cc1C1C(=O)C(C)(C)S(=O)C(C)(C)C1=O.
What is the InChIKey of 4-[5-(4-chlorophenyl)-2-ethylphenyl]-2,2,6,6-tetramethyl-1-oxothiane-3,5-dione?
The InChIKey is AGWHPUYMKWQLLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClO3S/c1-6-14-7-8-16(15-9-11-17(24)12-10-15)13-18(14)19-20(25)22(2,3)28(27)23(4,5)21(19)26/h7-13,19H,6H2,1-5H3.
What are the key properties of 4-[5-(4-chlorophenyl)-2-ethylphenyl]-2,2,6,6-tetramethyl-1-oxothiane-3,5-dione?
4-[5-(4-chlorophenyl)-2-ethylphenyl]-2,2,6,6-tetramethyl-1-oxothiane-3,5-dione has a molecular weight of 416.97 g/mol, XLogP of 5.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-chlorophenyl)-2-ethylphenyl]-2,2,6,6-tetramethyl-1-oxothiane-3,5-dione is sourced from PubChem (CID 91077401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).