2-butan-2-ylsulfonyl-1-(3,4-dimethylphenyl)ethanone

C14H20O3S — CID 64643554

IUPAC2-butan-2-ylsulfonyl-1-(3,4-dimethylphenyl)ethanone
SMILESCCC(C)S(=O)(=O)CC(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C14H20O3S/c1-5-12(4)18(16,17)9-14(15)13-7-6-10(2)11(3)8-13/h6-8,12H,5,9H2,1-4H3
InChIKeyBRPHPRKYMRULDB-UHFFFAOYSA-N
MW268.38 g/mol
LogP2.70
Rot. Bonds5

About 2-butan-2-ylsulfonyl-1-(3,4-dimethylphenyl)ethanone

2-butan-2-ylsulfonyl-1-(3,4-dimethylphenyl)ethanone (PubChem CID 64643554) has the molecular formula C14H20O3S and a molecular weight of 268.38 g/mol. Its IUPAC name is 2-butan-2-ylsulfonyl-1-(3,4-dimethylphenyl)ethanone.

Molecular Properties

Compound Name2-butan-2-ylsulfonyl-1-(3,4-dimethylphenyl)ethanone
PubChem CID64643554
Molecular FormulaC14H20O3S
Molecular Weight268.38 g/mol
Exact Mass268.11
IUPAC Name2-butan-2-ylsulfonyl-1-(3,4-dimethylphenyl)ethanone
SMILESCCC(C)S(=O)(=O)CC(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C14H20O3S/c1-5-12(4)18(16,17)9-14(15)13-7-6-10(2)11(3)8-13/h6-8,12H,5,9H2,1-4H3
InChIKeyBRPHPRKYMRULDB-UHFFFAOYSA-N
XLogP2.70
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
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-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfonylpropanoic acid
CID 82180814
2-butan-2-ylsulfonyl-1-(3,4-difluorophenyl)ethanone
CID 64643753
2-butan-2-ylsulfonyl-1-phenylethanone
CID 64643739
1-(3,4-dimethylphenyl)-2-[ethyl(propan-2-yl)amino]ethanone
CID 43795100
1-(3,4-dimethylphenyl)but-3-yn-1-one
CID 114962056
1-(3,4-dimethylphenyl)-2-sulfanylethanone
CID 82125292
1-(3,4-dimethylphenyl)-3-ethoxypropan-1-one
CID 105093547
3-butan-2-ylsulfonyl-4-methylbenzoic acid
CID 43140818
1-(3,4-dimethylphenyl)-2-[2-(3,4-dimethylphenyl)-2-oxoethyl]selanylethanone
CID 135086680
1-(3,4-dimethylphenyl)-2-(ethylamino)ethanone
CID 82101255
1-(3,4-dimethylphenyl)-2-(2-methylsulfonylethylsulfonyl)propan-1-one
CID 64644111
1-(3,4-difluorophenyl)-2-propan-2-ylsulfonylethanone
CID 64637510

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-ylsulfonyl-1-(3,4-dimethylphenyl)ethanone?
The IUPAC name of 2-butan-2-ylsulfonyl-1-(3,4-dimethylphenyl)ethanone (CID 64643554) is 2-butan-2-ylsulfonyl-1-(3,4-dimethylphenyl)ethanone.
What is the SMILES notation for 2-butan-2-ylsulfonyl-1-(3,4-dimethylphenyl)ethanone?
The canonical SMILES for 2-butan-2-ylsulfonyl-1-(3,4-dimethylphenyl)ethanone is CCC(C)S(=O)(=O)CC(=O)c1ccc(C)c(C)c1.
What is the InChIKey of 2-butan-2-ylsulfonyl-1-(3,4-dimethylphenyl)ethanone?
The InChIKey is BRPHPRKYMRULDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3S/c1-5-12(4)18(16,17)9-14(15)13-7-6-10(2)11(3)8-13/h6-8,12H,5,9H2,1-4H3.
What are the key properties of 2-butan-2-ylsulfonyl-1-(3,4-dimethylphenyl)ethanone?
2-butan-2-ylsulfonyl-1-(3,4-dimethylphenyl)ethanone has a molecular weight of 268.38 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-ylsulfonyl-1-(3,4-dimethylphenyl)ethanone is sourced from PubChem (CID 64643554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).