1-(2,3-dimethylphenyl)-2-methyl-2-methylsulfonylpropan-1-one

C13H18O3S — CID 114970123

IUPAC1-(2,3-dimethylphenyl)-2-methyl-2-methylsulfonylpropan-1-one
SMILESCc1cccc(C(=O)C(C)(C)S(C)(=O)=O)c1C
InChIInChI=1S/C13H18O3S/c1-9-7-6-8-11(10(9)2)12(14)13(3,4)17(5,15)16/h6-8H,1-5H3
InChIKeyNMRPJCRFQBLFTE-UHFFFAOYSA-N
MW254.35 g/mol
LogP2.31
Rot. Bonds3

About 1-(2,3-dimethylphenyl)-2-methyl-2-methylsulfonylpropan-1-one

1-(2,3-dimethylphenyl)-2-methyl-2-methylsulfonylpropan-1-one (PubChem CID 114970123) has the molecular formula C13H18O3S and a molecular weight of 254.35 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-2-methyl-2-methylsulfonylpropan-1-one.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-2-methyl-2-methylsulfonylpropan-1-one
PubChem CID114970123
Molecular FormulaC13H18O3S
Molecular Weight254.35 g/mol
Exact Mass254.10
IUPAC Name1-(2,3-dimethylphenyl)-2-methyl-2-methylsulfonylpropan-1-one
SMILESCc1cccc(C(=O)C(C)(C)S(C)(=O)=O)c1C
InChIInChI=1S/C13H18O3S/c1-9-7-6-8-11(10(9)2)12(14)13(3,4)17(5,15)16/h6-8H,1-5H3
InChIKeyNMRPJCRFQBLFTE-UHFFFAOYSA-N
XLogP2.31
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,3-dimethylphenyl)-2,2,3,3,3-pentafluoropropan-1-one
CID 91656526
1-(2,3-dimethylphenyl)-2-methyl-2-morpholin-4-ylpropan-1-one
CID 79044813
2,3-dimethylbenzoyl iodide
CID 87941796
5-(2,3-dimethylphenyl)-2,2,3,3,4,4-hexafluoro-5-oxopentanoic acid
CID 146004397
1-(1,2-dihydroacenaphthylen-5-yl)-2-methyl-2-methylsulfonylpropan-1-one
CID 114938958
2,5-dimethylbenzenesulfonic acid;2,3-dimethylbenzoic acid
CID 159685426
2,3-dimethylbenzamide;ethane
CID 143389789
2,3-dimethylphenol;sulfuric acid
CID 70184177
1-(2,3-dimethylphenyl)-3-methoxy-3-methylbutan-1-one
CID 103023156
2-methylbenzene-1,3-dicarboxylic acid;2-methylbenzenesulfonic acid
CID 174517253
2-chloro-2-iodo-1-(2-methylphenyl)-2-methylsulfonylethanone
CID 102549716
4-(2,3-dimethylbenzoyl)benzoic acid
CID 175457920

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-2-methyl-2-methylsulfonylpropan-1-one?
The IUPAC name of 1-(2,3-dimethylphenyl)-2-methyl-2-methylsulfonylpropan-1-one (CID 114970123) is 1-(2,3-dimethylphenyl)-2-methyl-2-methylsulfonylpropan-1-one.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-2-methyl-2-methylsulfonylpropan-1-one?
The canonical SMILES for 1-(2,3-dimethylphenyl)-2-methyl-2-methylsulfonylpropan-1-one is Cc1cccc(C(=O)C(C)(C)S(C)(=O)=O)c1C.
What is the InChIKey of 1-(2,3-dimethylphenyl)-2-methyl-2-methylsulfonylpropan-1-one?
The InChIKey is NMRPJCRFQBLFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3S/c1-9-7-6-8-11(10(9)2)12(14)13(3,4)17(5,15)16/h6-8H,1-5H3.
What are the key properties of 1-(2,3-dimethylphenyl)-2-methyl-2-methylsulfonylpropan-1-one?
1-(2,3-dimethylphenyl)-2-methyl-2-methylsulfonylpropan-1-one has a molecular weight of 254.35 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-2-methyl-2-methylsulfonylpropan-1-one is sourced from PubChem (CID 114970123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).