2,4,6-trimethyl-1-methylsulfonylcyclohexa-1,3-diene

C10H16O2S — CID 21023525

IUPAC2,4,6-trimethyl-1-methylsulfonylcyclohexa-1,3-diene
SMILESCC1=CC(C)=C(S(C)(=O)=O)C(C)C1
InChIInChI=1S/C10H16O2S/c1-7-5-8(2)10(9(3)6-7)13(4,11)12/h5,9H,6H2,1-4H3
InChIKeyVJHPBIBWFYJTQG-UHFFFAOYSA-N
MW200.30 g/mol
LogP2.29
Rot. Bonds1

About 2,4,6-trimethyl-1-methylsulfonylcyclohexa-1,3-diene

2,4,6-trimethyl-1-methylsulfonylcyclohexa-1,3-diene (PubChem CID 21023525) has the molecular formula C10H16O2S and a molecular weight of 200.30 g/mol. Its IUPAC name is 2,4,6-trimethyl-1-methylsulfonylcyclohexa-1,3-diene.

Molecular Properties

Compound Name2,4,6-trimethyl-1-methylsulfonylcyclohexa-1,3-diene
PubChem CID21023525
Molecular FormulaC10H16O2S
Molecular Weight200.30 g/mol
Exact Mass200.09
IUPAC Name2,4,6-trimethyl-1-methylsulfonylcyclohexa-1,3-diene
SMILESCC1=CC(C)=C(S(C)(=O)=O)C(C)C1
InChIInChI=1S/C10H16O2S/c1-7-5-8(2)10(9(3)6-7)13(4,11)12/h5,9H,6H2,1-4H3
InChIKeyVJHPBIBWFYJTQG-UHFFFAOYSA-N
XLogP2.29
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.30
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-Fluoro-1,5-dimethyl-4-methylsulfonylcyclohexa-1,3-diene
CID 91244477
2-Fluoro-1-methyl-4-methylsulfonylcyclohexa-1,3-diene
CID 148751659
(2E,4E)-5-fluoro-2-methylsulfonyl-3-propan-2-ylhexa-2,4-diene
CID 166647410
1-Methyl 4-methylphenyl 3-(trimethylstannyl)propyl sulfone
CID 129767083
4-Methyl-2,4,6-trimethylphenylsulfone
CID 129856565
3-Methylsulfonyl-1,5-bis(trifluoromethyl)cyclohexa-1,3-diene
CID 162547887
(1R,4S)-2-methylsulfonylbicyclo[2.2.1]hepta-2,5-diene
CID 15506622
1-Methyl-4-methylsulfonylcyclohexa-1,3-diene
CID 18695891
5-(Methylsulfonylmethyl)cyclohexa-1,3-diene
CID 19811509
5,6-Dimethyl-4-methylidene-2,3-dihydrothiopyran 1,1-dioxide
CID 20759233
4-Ethylidene-1-methyl-1-methylsulfonylcyclohexane
CID 21048973
4-Methyl-1-methylsulfonylcyclohexene
CID 21436434

Frequently Asked Questions

What is the IUPAC name of 2,4,6-trimethyl-1-methylsulfonylcyclohexa-1,3-diene?
The IUPAC name of 2,4,6-trimethyl-1-methylsulfonylcyclohexa-1,3-diene (CID 21023525) is 2,4,6-trimethyl-1-methylsulfonylcyclohexa-1,3-diene.
What is the SMILES notation for 2,4,6-trimethyl-1-methylsulfonylcyclohexa-1,3-diene?
The canonical SMILES for 2,4,6-trimethyl-1-methylsulfonylcyclohexa-1,3-diene is CC1=CC(C)=C(S(C)(=O)=O)C(C)C1.
What is the InChIKey of 2,4,6-trimethyl-1-methylsulfonylcyclohexa-1,3-diene?
The InChIKey is VJHPBIBWFYJTQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2S/c1-7-5-8(2)10(9(3)6-7)13(4,11)12/h5,9H,6H2,1-4H3.
What are the key properties of 2,4,6-trimethyl-1-methylsulfonylcyclohexa-1,3-diene?
2,4,6-trimethyl-1-methylsulfonylcyclohexa-1,3-diene has a molecular weight of 200.30 g/mol, XLogP of 2.29, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trimethyl-1-methylsulfonylcyclohexa-1,3-diene is sourced from PubChem (CID 21023525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).