2,4,6-trimethyl-6-(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one

C11H16OS — CID 11830368

IUPAC2,4,6-trimethyl-6-(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one
SMILESCSCC1(C)C=C(C)C=C(C)C1=O
InChIInChI=1S/C11H16OS/c1-8-5-9(2)10(12)11(3,6-8)7-13-4/h5-6H,7H2,1-4H3
InChIKeyOYAIFWAPCYGKQP-UHFFFAOYSA-N
MW196.31 g/mol
LogP2.83
Rot. Bonds2

About 2,4,6-trimethyl-6-(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one

2,4,6-trimethyl-6-(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one (PubChem CID 11830368) has the molecular formula C11H16OS and a molecular weight of 196.31 g/mol. Its IUPAC name is 2,4,6-trimethyl-6-(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name2,4,6-trimethyl-6-(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one
PubChem CID11830368
Molecular FormulaC11H16OS
Molecular Weight196.31 g/mol
Exact Mass196.09
IUPAC Name2,4,6-trimethyl-6-(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one
SMILESCSCC1(C)C=C(C)C=C(C)C1=O
InChIInChI=1S/C11H16OS/c1-8-5-9(2)10(12)11(3,6-8)7-13-4/h5-6H,7H2,1-4H3
InChIKeyOYAIFWAPCYGKQP-UHFFFAOYSA-N
XLogP2.83
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.31
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

6-(Methylsulfanylmethyl)-2,6-di(propan-2-yl)cyclohexa-2,4-dien-1-one
CID 10105644
2-Tert-butyl-6-methyl-6-(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one
CID 10242748
2-Tert-butyl-6-(methylsulfanylmethyl)-6-prop-2-enylcyclohexa-2,4-dien-1-one
CID 10399886
2-Butan-2-yl-6-(methylsulfanylmethyl)-6-prop-2-enylcyclohexa-2,4-dien-1-one
CID 11776911
2,6-Dimethyl-6-[(methylthio)methyl]-2,4-cyclohexadien-1-one
CID 13031538
4-[Bis(octylsulfanyl)methylidene]-2-tert-butyl-6-methylcyclohexa-2,5-dien-1-one
CID 15193190
2,2-dimethyl-1-(4-methyl-3,6-dihydro-2H-thiopyran-6-yl)propan-1-one
CID 86028767
4-[[3,5-Dimethyl-3-(methylsulfanylmethyl)-4-oxocyclohexa-1,5-dien-1-yl]methyl]-2,6-dimethyl-6-(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one
CID 134873355
(E)-2,2,8,8-tetramethyl-5-methylsulfanylnon-4-ene-3,7-dione
CID 134891964
4,6-Di-t-butyl-3-(pentylsulfanyl)-o-benzoquinone
CID 135121506
4,4-dimethyl-2-[(Z)-2-methylsulfanylethenyl]cyclohex-2-en-1-one
CID 162412605
6-Methyl-2,6-bis(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one
CID 9991387

Frequently Asked Questions

What is the IUPAC name of 2,4,6-trimethyl-6-(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one?
The IUPAC name of 2,4,6-trimethyl-6-(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one (CID 11830368) is 2,4,6-trimethyl-6-(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one.
What is the SMILES notation for 2,4,6-trimethyl-6-(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one?
The canonical SMILES for 2,4,6-trimethyl-6-(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one is CSCC1(C)C=C(C)C=C(C)C1=O.
What is the InChIKey of 2,4,6-trimethyl-6-(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one?
The InChIKey is OYAIFWAPCYGKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16OS/c1-8-5-9(2)10(12)11(3,6-8)7-13-4/h5-6H,7H2,1-4H3.
What are the key properties of 2,4,6-trimethyl-6-(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one?
2,4,6-trimethyl-6-(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one has a molecular weight of 196.31 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trimethyl-6-(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 11830368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).