6-[2-ethyl-5-(4-propan-2-ylsulfanylphenyl)phenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione

C27H32O3S — CID 90840561

IUPAC6-[2-ethyl-5-(4-propan-2-ylsulfanylphenyl)phenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
SMILESCCc1ccc(-c2ccc(SC(C)C)cc2)cc1C1C(=O)C(C)(C)C(=O)C(C)(C)C1=O
InChIInChI=1S/C27H32O3S/c1-8-17-9-10-19(18-11-13-20(14-12-18)31-16(2)3)15-21(17)22-23(28)26(4,5)25(30)27(6,7)24(22)29/h9-16,22H,8H2,1-7H3
InChIKeyOVFBVHZMNHYOAM-UHFFFAOYSA-N
MW436.62 g/mol
LogP6.27
Rot. Bonds5

About 6-[2-ethyl-5-(4-propan-2-ylsulfanylphenyl)phenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione

6-[2-ethyl-5-(4-propan-2-ylsulfanylphenyl)phenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione (PubChem CID 90840561) has the molecular formula C27H32O3S and a molecular weight of 436.62 g/mol. Its IUPAC name is 6-[2-ethyl-5-(4-propan-2-ylsulfanylphenyl)phenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione.

Molecular Properties

Compound Name6-[2-ethyl-5-(4-propan-2-ylsulfanylphenyl)phenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
PubChem CID90840561
Molecular FormulaC27H32O3S
Molecular Weight436.62 g/mol
Exact Mass436.21
IUPAC Name6-[2-ethyl-5-(4-propan-2-ylsulfanylphenyl)phenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
SMILESCCc1ccc(-c2ccc(SC(C)C)cc2)cc1C1C(=O)C(C)(C)C(=O)C(C)(C)C1=O
InChIInChI=1S/C27H32O3S/c1-8-17-9-10-19(18-11-13-20(14-12-18)31-16(2)3)15-21(17)22-23(28)26(4,5)25(30)27(6,7)24(22)29/h9-16,22H,8H2,1-7H3
InChIKeyOVFBVHZMNHYOAM-UHFFFAOYSA-N
XLogP6.27
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.62
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
6-[5-(5-chloro-2-methylphenyl)-2-ethylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
CID 90822958
4-[5-(4-chlorophenyl)-2-ethylphenyl]-2,2,6,6-tetramethyl-1-oxothiane-3,5-dione
CID 91077401
6-[5-(6-chloro-4-methyl-3-pyridinyl)-2-ethylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
CID 90880887
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
2-[5-(4-chlorophenyl)-2-ethylphenyl]-4,4-dimethylcyclohexane-1,3-dione
CID 123311699
3-[5-(4-chlorophenyl)-2-ethylphenyl]bicyclo[3.2.1]oct-6-ene-2,4-dione
CID 131731828
(1R,5S)-3-(2-ethyl-5-phenylphenyl)bicyclo[3.2.1]octane-2,4-dione
CID 91265950
2-[5-(2,4-dichloro-6-fluorophenyl)-2-ethylphenyl]-5,5-dimethylcyclohexane-1,3-dione
CID 123335839

Frequently Asked Questions

What is the IUPAC name of 6-[2-ethyl-5-(4-propan-2-ylsulfanylphenyl)phenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione?
The IUPAC name of 6-[2-ethyl-5-(4-propan-2-ylsulfanylphenyl)phenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione (CID 90840561) is 6-[2-ethyl-5-(4-propan-2-ylsulfanylphenyl)phenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione.
What is the SMILES notation for 6-[2-ethyl-5-(4-propan-2-ylsulfanylphenyl)phenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione?
The canonical SMILES for 6-[2-ethyl-5-(4-propan-2-ylsulfanylphenyl)phenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione is CCc1ccc(-c2ccc(SC(C)C)cc2)cc1C1C(=O)C(C)(C)C(=O)C(C)(C)C1=O.
What is the InChIKey of 6-[2-ethyl-5-(4-propan-2-ylsulfanylphenyl)phenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione?
The InChIKey is OVFBVHZMNHYOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32O3S/c1-8-17-9-10-19(18-11-13-20(14-12-18)31-16(2)3)15-21(17)22-23(28)26(4,5)25(30)27(6,7)24(22)29/h9-16,22H,8H2,1-7H3.
What are the key properties of 6-[2-ethyl-5-(4-propan-2-ylsulfanylphenyl)phenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione?
6-[2-ethyl-5-(4-propan-2-ylsulfanylphenyl)phenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione has a molecular weight of 436.62 g/mol, XLogP of 6.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-ethyl-5-(4-propan-2-ylsulfanylphenyl)phenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione is sourced from PubChem (CID 90840561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).