2-(3-methylbutylsulfonyl)-1-phenylpropan-1-one

C14H20O3S — CID 107767949

IUPAC2-(3-methylbutylsulfonyl)-1-phenylpropan-1-one
SMILESCC(C)CCS(=O)(=O)C(C)C(=O)c1ccccc1
InChIInChI=1S/C14H20O3S/c1-11(2)9-10-18(16,17)12(3)14(15)13-7-5-4-6-8-13/h4-8,11-12H,9-10H2,1-3H3
InChIKeyZKWRWMZKORCIEB-UHFFFAOYSA-N
MW268.38 g/mol
LogP2.72
Rot. Bonds6

About 2-(3-methylbutylsulfonyl)-1-phenylpropan-1-one

2-(3-methylbutylsulfonyl)-1-phenylpropan-1-one (PubChem CID 107767949) has the molecular formula C14H20O3S and a molecular weight of 268.38 g/mol. Its IUPAC name is 2-(3-methylbutylsulfonyl)-1-phenylpropan-1-one.

Molecular Properties

Compound Name2-(3-methylbutylsulfonyl)-1-phenylpropan-1-one
PubChem CID107767949
Molecular FormulaC14H20O3S
Molecular Weight268.38 g/mol
Exact Mass268.11
IUPAC Name2-(3-methylbutylsulfonyl)-1-phenylpropan-1-one
SMILESCC(C)CCS(=O)(=O)C(C)C(=O)c1ccccc1
InChIInChI=1S/C14H20O3S/c1-11(2)9-10-18(16,17)12(3)14(15)13-7-5-4-6-8-13/h4-8,11-12H,9-10H2,1-3H3
InChIKeyZKWRWMZKORCIEB-UHFFFAOYSA-N
XLogP2.72
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(3-methylbutylsulfonyl)-1-phenylpropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-butylsulfonyl-1-phenylpropan-1-one
CID 64636336
2-(3-aminopropylsulfonyl)-1-phenylpropan-1-one
CID 82180148
3-(3-methylbutylsulfonyl)butan-2-one
CID 107767934
1-phenyl-2-(piperidin-4-ylmethylsulfonyl)propan-1-one
CID 82182034
2-methyl-5-methylsulfonyl-1-phenylpentan-1-one
CID 104844968
2-(1-oxo-1-phenylpropan-2-yl)sulfonylbutanoic acid
CID 82180677
1-(4-bromophenyl)-2-butylsulfonylpropan-1-one
CID 64636147
2-methyl-3-[methyl(propan-2-yl)amino]-1-phenylpropan-1-one
CID 62611631
(2S)-1-(4-bromophenyl)-2-ethylsulfonylpropan-1-one
CID 124508240
N-(1-oxo-1-phenylpropan-2-yl)benzenesulfonamide
CID 13293562
3-methyl-4-oxo-4-phenylbutanoic acid
CID 12559087
(3S)-3-methyl-4-oxo-4-phenylbutanoic acid
CID 51900528

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutylsulfonyl)-1-phenylpropan-1-one?
The IUPAC name of 2-(3-methylbutylsulfonyl)-1-phenylpropan-1-one (CID 107767949) is 2-(3-methylbutylsulfonyl)-1-phenylpropan-1-one.
What is the SMILES notation for 2-(3-methylbutylsulfonyl)-1-phenylpropan-1-one?
The canonical SMILES for 2-(3-methylbutylsulfonyl)-1-phenylpropan-1-one is CC(C)CCS(=O)(=O)C(C)C(=O)c1ccccc1.
What is the InChIKey of 2-(3-methylbutylsulfonyl)-1-phenylpropan-1-one?
The InChIKey is ZKWRWMZKORCIEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3S/c1-11(2)9-10-18(16,17)12(3)14(15)13-7-5-4-6-8-13/h4-8,11-12H,9-10H2,1-3H3.
What are the key properties of 2-(3-methylbutylsulfonyl)-1-phenylpropan-1-one?
2-(3-methylbutylsulfonyl)-1-phenylpropan-1-one has a molecular weight of 268.38 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutylsulfonyl)-1-phenylpropan-1-one is sourced from PubChem (CID 107767949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).