1-(4-methyl-2-methylsulfonylcyclohexa-1,5-dien-1-yl)ethanone

C10H14O3S — CID 163986056

IUPAC1-(4-methyl-2-methylsulfonylcyclohexa-1,5-dien-1-yl)ethanone
SMILESCC(=O)C1=C(S(C)(=O)=O)CC(C)C=C1
InChIInChI=1S/C10H14O3S/c1-7-4-5-9(8(2)11)10(6-7)14(3,12)13/h4-5,7H,6H2,1-3H3
InChIKeyTWLFPFQHHVSBJA-UHFFFAOYSA-N
MW214.29 g/mol
LogP1.47
Rot. Bonds2

About 1-(4-methyl-2-methylsulfonylcyclohexa-1,5-dien-1-yl)ethanone

1-(4-methyl-2-methylsulfonylcyclohexa-1,5-dien-1-yl)ethanone (PubChem CID 163986056) has the molecular formula C10H14O3S and a molecular weight of 214.29 g/mol. Its IUPAC name is 1-(4-methyl-2-methylsulfonylcyclohexa-1,5-dien-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-methyl-2-methylsulfonylcyclohexa-1,5-dien-1-yl)ethanone
PubChem CID163986056
Molecular FormulaC10H14O3S
Molecular Weight214.29 g/mol
Exact Mass214.07
IUPAC Name1-(4-methyl-2-methylsulfonylcyclohexa-1,5-dien-1-yl)ethanone
SMILESCC(=O)C1=C(S(C)(=O)=O)CC(C)C=C1
InChIInChI=1S/C10H14O3S/c1-7-4-5-9(8(2)11)10(6-7)14(3,12)13/h4-5,7H,6H2,1-3H3
InChIKeyTWLFPFQHHVSBJA-UHFFFAOYSA-N
XLogP1.47
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(4-methyl-2-methylsulfonylcyclohexa-1,5-dien-1-yl)ethanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-2-methylsulfonylcyclohexa-1,5-dien-1-yl)ethanone?
The IUPAC name of 1-(4-methyl-2-methylsulfonylcyclohexa-1,5-dien-1-yl)ethanone (CID 163986056) is 1-(4-methyl-2-methylsulfonylcyclohexa-1,5-dien-1-yl)ethanone.
What is the SMILES notation for 1-(4-methyl-2-methylsulfonylcyclohexa-1,5-dien-1-yl)ethanone?
The canonical SMILES for 1-(4-methyl-2-methylsulfonylcyclohexa-1,5-dien-1-yl)ethanone is CC(=O)C1=C(S(C)(=O)=O)CC(C)C=C1.
What is the InChIKey of 1-(4-methyl-2-methylsulfonylcyclohexa-1,5-dien-1-yl)ethanone?
The InChIKey is TWLFPFQHHVSBJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3S/c1-7-4-5-9(8(2)11)10(6-7)14(3,12)13/h4-5,7H,6H2,1-3H3.
What are the key properties of 1-(4-methyl-2-methylsulfonylcyclohexa-1,5-dien-1-yl)ethanone?
1-(4-methyl-2-methylsulfonylcyclohexa-1,5-dien-1-yl)ethanone has a molecular weight of 214.29 g/mol, XLogP of 1.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-2-methylsulfonylcyclohexa-1,5-dien-1-yl)ethanone is sourced from PubChem (CID 163986056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).