2-methyl-5-methylsulfonyl-1-phenylpentan-1-one

C13H18O3S — CID 104844968

IUPAC2-methyl-5-methylsulfonyl-1-phenylpentan-1-one
SMILESCC(CCCS(C)(=O)=O)C(=O)c1ccccc1
InChIInChI=1S/C13H18O3S/c1-11(7-6-10-17(2,15)16)13(14)12-8-4-3-5-9-12/h3-5,8-9,11H,6-7,10H2,1-2H3
InChIKeyWTFXVTOOBJVJMH-UHFFFAOYSA-N
MW254.35 g/mol
LogP2.33
Rot. Bonds6

About 2-methyl-5-methylsulfonyl-1-phenylpentan-1-one

2-methyl-5-methylsulfonyl-1-phenylpentan-1-one (PubChem CID 104844968) has the molecular formula C13H18O3S and a molecular weight of 254.35 g/mol. Its IUPAC name is 2-methyl-5-methylsulfonyl-1-phenylpentan-1-one.

Molecular Properties

Compound Name2-methyl-5-methylsulfonyl-1-phenylpentan-1-one
PubChem CID104844968
Molecular FormulaC13H18O3S
Molecular Weight254.35 g/mol
Exact Mass254.10
IUPAC Name2-methyl-5-methylsulfonyl-1-phenylpentan-1-one
SMILESCC(CCCS(C)(=O)=O)C(=O)c1ccccc1
InChIInChI=1S/C13H18O3S/c1-11(7-6-10-17(2,15)16)13(14)12-8-4-3-5-9-12/h3-5,8-9,11H,6-7,10H2,1-2H3
InChIKeyWTFXVTOOBJVJMH-UHFFFAOYSA-N
XLogP2.33
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-hydroxy-2-methyl-1-phenylpentan-1-one
CID 67106278
5-ethoxy-2-methyl-1-phenylpentan-1-one
CID 104845070
2-methyl-1,4-diphenylbutan-1-one
CID 11413736
3-methyl-6-methylsulfonylhexan-2-one
CID 63191488
4-methylsulfonyl-1-(4-phenylphenyl)butan-1-ol
CID 65148469
2-(3-aminopropylsulfonyl)-1-phenylpropan-1-one
CID 82180148
(3S)-3-methyl-4-oxo-4-phenylbutanoic acid
CID 51900528
3-methyl-4-oxo-4-phenylbutanoic acid
CID 12559087
4-cyclopropyl-2-methyl-1-phenylbutan-1-one
CID 104845058
5-methylsulfonyl-2-phenylpentan-1-ol
CID 66058366
2-(3-methylbutylsulfonyl)-1-phenylpropan-1-one
CID 107767949
2-methyl-3-[methyl(propan-2-yl)amino]-1-phenylpropan-1-one
CID 62611631

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-methylsulfonyl-1-phenylpentan-1-one?
The IUPAC name of 2-methyl-5-methylsulfonyl-1-phenylpentan-1-one (CID 104844968) is 2-methyl-5-methylsulfonyl-1-phenylpentan-1-one.
What is the SMILES notation for 2-methyl-5-methylsulfonyl-1-phenylpentan-1-one?
The canonical SMILES for 2-methyl-5-methylsulfonyl-1-phenylpentan-1-one is CC(CCCS(C)(=O)=O)C(=O)c1ccccc1.
What is the InChIKey of 2-methyl-5-methylsulfonyl-1-phenylpentan-1-one?
The InChIKey is WTFXVTOOBJVJMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3S/c1-11(7-6-10-17(2,15)16)13(14)12-8-4-3-5-9-12/h3-5,8-9,11H,6-7,10H2,1-2H3.
What are the key properties of 2-methyl-5-methylsulfonyl-1-phenylpentan-1-one?
2-methyl-5-methylsulfonyl-1-phenylpentan-1-one has a molecular weight of 254.35 g/mol, XLogP of 2.33, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-methylsulfonyl-1-phenylpentan-1-one is sourced from PubChem (CID 104844968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).