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

C14H20O2S — CID 64639475

IUPAC2-tert-butylsulfinyl-1-(2,4-dimethylphenyl)ethanone
SMILESCc1ccc(C(=O)CS(=O)C(C)(C)C)c(C)c1
InChIInChI=1S/C14H20O2S/c1-10-6-7-12(11(2)8-10)13(15)9-17(16)14(3,4)5/h6-8H,9H2,1-5H3
InChIKeyWMUWEQLJZXYKNR-UHFFFAOYSA-N
MW252.38 g/mol
LogP3.03
Rot. Bonds3

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

2-tert-butylsulfinyl-1-(2,4-dimethylphenyl)ethanone (PubChem CID 64639475) has the molecular formula C14H20O2S and a molecular weight of 252.38 g/mol. Its IUPAC name is 2-tert-butylsulfinyl-1-(2,4-dimethylphenyl)ethanone.

Molecular Properties

Compound Name2-tert-butylsulfinyl-1-(2,4-dimethylphenyl)ethanone
PubChem CID64639475
Molecular FormulaC14H20O2S
Molecular Weight252.38 g/mol
Exact Mass252.12
IUPAC Name2-tert-butylsulfinyl-1-(2,4-dimethylphenyl)ethanone
SMILESCc1ccc(C(=O)CS(=O)C(C)(C)C)c(C)c1
InChIInChI=1S/C14H20O2S/c1-10-6-7-12(11(2)8-10)13(15)9-17(16)14(3,4)5/h6-8H,9H2,1-5H3
InChIKeyWMUWEQLJZXYKNR-UHFFFAOYSA-N
XLogP3.03
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-tert-butylsulfinyl-1-(2,4,6-trimethylphenyl)ethanone
CID 64639679
1-(2,4-dimethylphenyl)-2-(2-methylpropylsulfinyl)ethanone
CID 64639917
1-(2,4-dimethylphenyl)-2-(2-methylphenyl)sulfinylethanone
CID 64639745
2-tert-butylsulfonyl-1-(2,4-dimethylphenyl)ethanone
CID 64642350
2-(4-chlorophenyl)sulfinyl-1-(2,4-dimethylphenyl)ethanone
CID 64635334
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
1-(2,4-dimethylphenyl)-2-pyridin-4-ylethanone
CID 55120466

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylsulfinyl-1-(2,4-dimethylphenyl)ethanone?
The IUPAC name of 2-tert-butylsulfinyl-1-(2,4-dimethylphenyl)ethanone (CID 64639475) is 2-tert-butylsulfinyl-1-(2,4-dimethylphenyl)ethanone.
What is the SMILES notation for 2-tert-butylsulfinyl-1-(2,4-dimethylphenyl)ethanone?
The canonical SMILES for 2-tert-butylsulfinyl-1-(2,4-dimethylphenyl)ethanone is Cc1ccc(C(=O)CS(=O)C(C)(C)C)c(C)c1.
What is the InChIKey of 2-tert-butylsulfinyl-1-(2,4-dimethylphenyl)ethanone?
The InChIKey is WMUWEQLJZXYKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2S/c1-10-6-7-12(11(2)8-10)13(15)9-17(16)14(3,4)5/h6-8H,9H2,1-5H3.
What are the key properties of 2-tert-butylsulfinyl-1-(2,4-dimethylphenyl)ethanone?
2-tert-butylsulfinyl-1-(2,4-dimethylphenyl)ethanone has a molecular weight of 252.38 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfinyl-1-(2,4-dimethylphenyl)ethanone is sourced from PubChem (CID 64639475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).