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

C10H14OS — CID 13031538

IUPAC2,6-dimethyl-6-(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one
SMILESCSCC1(C)C=CC=C(C)C1=O
InChIInChI=1S/C10H14OS/c1-8-5-4-6-10(2,7-12-3)9(8)11/h4-6H,7H2,1-3H3
InChIKeyUEKWZVJEJNRKNJ-UHFFFAOYSA-N
MW182.29 g/mol
LogP2.44
Rot. Bonds2

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

2,6-dimethyl-6-(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one (PubChem CID 13031538) has the molecular formula C10H14OS and a molecular weight of 182.29 g/mol. Its IUPAC name is 2,6-dimethyl-6-(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name2,6-dimethyl-6-(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one
PubChem CID13031538
Molecular FormulaC10H14OS
Molecular Weight182.29 g/mol
Exact Mass182.08
IUPAC Name2,6-dimethyl-6-(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one
SMILESCSCC1(C)C=CC=C(C)C1=O
InChIInChI=1S/C10H14OS/c1-8-5-4-6-10(2,7-12-3)9(8)11/h4-6H,7H2,1-3H3
InChIKeyUEKWZVJEJNRKNJ-UHFFFAOYSA-N
XLogP2.44
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.29
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2,6-dimethyl-6-(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
2,4,6-Trimethyl-6-(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one
CID 11830368
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
4,4-dimethyl-2-[(Z)-2-methylsulfanylethenyl]cyclohex-2-en-1-one
CID 162412605
6-(Methylsulfanylmethyl)cyclohexa-2,4-dien-1-one
CID 178251795
6-Methyl-2,6-bis(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one
CID 9991387
3,4-Dimethyl-2,6,6-tris(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one
CID 10040629
4,6-Dimethyl-2,6-bis(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one
CID 10083110
3-Ethyl-2,6,6-tris(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one
CID 10086299

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-6-(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one?
The IUPAC name of 2,6-dimethyl-6-(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one (CID 13031538) is 2,6-dimethyl-6-(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one.
What is the SMILES notation for 2,6-dimethyl-6-(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one?
The canonical SMILES for 2,6-dimethyl-6-(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one is CSCC1(C)C=CC=C(C)C1=O.
What is the InChIKey of 2,6-dimethyl-6-(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one?
The InChIKey is UEKWZVJEJNRKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14OS/c1-8-5-4-6-10(2,7-12-3)9(8)11/h4-6H,7H2,1-3H3.
What are the key properties of 2,6-dimethyl-6-(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one?
2,6-dimethyl-6-(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one has a molecular weight of 182.29 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-6-(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 13031538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).