1-[3-(2-methylpropyl)phenyl]-2-methylsulfonylethanone

C13H18O3S — CID 115812316

IUPAC1-[3-(2-methylpropyl)phenyl]-2-methylsulfonylethanone
SMILESCC(C)Cc1cccc(C(=O)CS(C)(=O)=O)c1
InChIInChI=1S/C13H18O3S/c1-10(2)7-11-5-4-6-12(8-11)13(14)9-17(3,15)16/h4-6,8,10H,7,9H2,1-3H3
InChIKeyMFXOZAOJJAZQAQ-UHFFFAOYSA-N
MW254.35 g/mol
LogP2.11
Rot. Bonds5

About 1-[3-(2-methylpropyl)phenyl]-2-methylsulfonylethanone

1-[3-(2-methylpropyl)phenyl]-2-methylsulfonylethanone (PubChem CID 115812316) has the molecular formula C13H18O3S and a molecular weight of 254.35 g/mol. Its IUPAC name is 1-[3-(2-methylpropyl)phenyl]-2-methylsulfonylethanone.

Molecular Properties

Compound Name1-[3-(2-methylpropyl)phenyl]-2-methylsulfonylethanone
PubChem CID115812316
Molecular FormulaC13H18O3S
Molecular Weight254.35 g/mol
Exact Mass254.10
IUPAC Name1-[3-(2-methylpropyl)phenyl]-2-methylsulfonylethanone
SMILESCC(C)Cc1cccc(C(=O)CS(C)(=O)=O)c1
InChIInChI=1S/C13H18O3S/c1-10(2)7-11-5-4-6-12(8-11)13(14)9-17(3,15)16/h4-6,8,10H,7,9H2,1-3H3
InChIKeyMFXOZAOJJAZQAQ-UHFFFAOYSA-N
XLogP2.11
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-methylpropyl)benzamide
CID 23130390
1-[3-(2-methylpropyl)phenyl]hexan-1-one
CID 115812383
3-methoxy-1-[3-(2-methylpropyl)phenyl]propan-1-one
CID 116543141
3-amino-4-methyl-1-[3-(2-methylpropyl)phenyl]pentan-1-one
CID 116606467
2-(2,6-dichlorophenyl)-1-[3-(2-methylpropyl)phenyl]ethanone
CID 116543159
2-(2-fluorophenyl)-1-[3-(2-methylpropyl)phenyl]ethanone
CID 116543144
N,N-dimethyl-3-(2-methylpropyl)benzamide
CID 59462491
1-[3-(2-methylpropyl)phenyl]-2-phenylsulfanylethanone
CID 116543260
fluoro 3-(2-methylpropyl)benzoate
CID 176661814
2,2,3,3-tetrafluoro-1-[3-(2-methylpropyl)phenyl]propan-1-one
CID 114032586
2-(2-methoxyphenyl)-1-[3-(2-methylpropyl)phenyl]ethanone
CID 116543131
(2,6-difluorophenyl)-[3-(2-methylpropyl)phenyl]methanone
CID 116543370

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methylpropyl)phenyl]-2-methylsulfonylethanone?
The IUPAC name of 1-[3-(2-methylpropyl)phenyl]-2-methylsulfonylethanone (CID 115812316) is 1-[3-(2-methylpropyl)phenyl]-2-methylsulfonylethanone.
What is the SMILES notation for 1-[3-(2-methylpropyl)phenyl]-2-methylsulfonylethanone?
The canonical SMILES for 1-[3-(2-methylpropyl)phenyl]-2-methylsulfonylethanone is CC(C)Cc1cccc(C(=O)CS(C)(=O)=O)c1.
What is the InChIKey of 1-[3-(2-methylpropyl)phenyl]-2-methylsulfonylethanone?
The InChIKey is MFXOZAOJJAZQAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3S/c1-10(2)7-11-5-4-6-12(8-11)13(14)9-17(3,15)16/h4-6,8,10H,7,9H2,1-3H3.
What are the key properties of 1-[3-(2-methylpropyl)phenyl]-2-methylsulfonylethanone?
1-[3-(2-methylpropyl)phenyl]-2-methylsulfonylethanone has a molecular weight of 254.35 g/mol, XLogP of 2.11, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methylpropyl)phenyl]-2-methylsulfonylethanone is sourced from PubChem (CID 115812316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).