2-tert-butylsulfonyl-1-(2,4-dimethylphenyl)ethanone

C14H20O3S — CID 64642350

IUPAC2-tert-butylsulfonyl-1-(2,4-dimethylphenyl)ethanone
SMILESCc1ccc(C(=O)CS(=O)(=O)C(C)(C)C)c(C)c1
InChIInChI=1S/C14H20O3S/c1-10-6-7-12(11(2)8-10)13(15)9-18(16,17)14(3,4)5/h6-8H,9H2,1-5H3
InChIKeyVCRXVALCEZJJSQ-UHFFFAOYSA-N
MW268.38 g/mol
LogP2.70
Rot. Bonds3

About 2-tert-butylsulfonyl-1-(2,4-dimethylphenyl)ethanone

2-tert-butylsulfonyl-1-(2,4-dimethylphenyl)ethanone (PubChem CID 64642350) has the molecular formula C14H20O3S and a molecular weight of 268.38 g/mol. Its IUPAC name is 2-tert-butylsulfonyl-1-(2,4-dimethylphenyl)ethanone.

Molecular Properties

Compound Name2-tert-butylsulfonyl-1-(2,4-dimethylphenyl)ethanone
PubChem CID64642350
Molecular FormulaC14H20O3S
Molecular Weight268.38 g/mol
Exact Mass268.11
IUPAC Name2-tert-butylsulfonyl-1-(2,4-dimethylphenyl)ethanone
SMILESCc1ccc(C(=O)CS(=O)(=O)C(C)(C)C)c(C)c1
InChIInChI=1S/C14H20O3S/c1-10-6-7-12(11(2)8-10)13(15)9-18(16,17)14(3,4)5/h6-8H,9H2,1-5H3
InChIKeyVCRXVALCEZJJSQ-UHFFFAOYSA-N
XLogP2.70
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-tert-butylsulfinyl-1-(2,4-dimethylphenyl)ethanone
CID 64639475
2-butylsulfonyl-1-(2,4-dimethylphenyl)ethanone
CID 64638048
1-(2,4-dimethylphenyl)-3,4,4-trimethylpentan-1-one
CID 55262245
1-(2,4-dimethylphenyl)butane-1,3-dione
CID 19917258
1-(2,4-dimethylphenyl)-2-(4-methylanilino)ethanone
CID 82119914
N-tert-butyl-4-(2,4-dimethylphenyl)-4-oxobutanamide
CID 94273837
1-(2,4-dimethylphenyl)-4-hydroxybutan-1-one
CID 82111942
1-(2,4-dimethylphenyl)-2-[methyl(2-methylbutan-2-yl)amino]ethanone
CID 63965525
3-(2,4-dimethylphenyl)-N-methyl-3-oxopropanethioamide
CID 142659824
1-[3-(2,4-dimethylphenyl)-3-oxopropyl]piperidin-4-one
CID 82484142
1-(2,4-dimethylphenyl)-2-(2,2,2-trifluoroethoxy)ethanone
CID 43799480
2-(2,5-dimethylphenoxy)-1-(2,4-dimethylphenyl)ethanone
CID 43412276

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylsulfonyl-1-(2,4-dimethylphenyl)ethanone?
The IUPAC name of 2-tert-butylsulfonyl-1-(2,4-dimethylphenyl)ethanone (CID 64642350) is 2-tert-butylsulfonyl-1-(2,4-dimethylphenyl)ethanone.
What is the SMILES notation for 2-tert-butylsulfonyl-1-(2,4-dimethylphenyl)ethanone?
The canonical SMILES for 2-tert-butylsulfonyl-1-(2,4-dimethylphenyl)ethanone is Cc1ccc(C(=O)CS(=O)(=O)C(C)(C)C)c(C)c1.
What is the InChIKey of 2-tert-butylsulfonyl-1-(2,4-dimethylphenyl)ethanone?
The InChIKey is VCRXVALCEZJJSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3S/c1-10-6-7-12(11(2)8-10)13(15)9-18(16,17)14(3,4)5/h6-8H,9H2,1-5H3.
What are the key properties of 2-tert-butylsulfonyl-1-(2,4-dimethylphenyl)ethanone?
2-tert-butylsulfonyl-1-(2,4-dimethylphenyl)ethanone has a molecular weight of 268.38 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfonyl-1-(2,4-dimethylphenyl)ethanone is sourced from PubChem (CID 64642350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).