1-(4-methoxyphenyl)-2-(2-methylbutylsulfinyl)propan-1-one

C15H22O3S — CID 107767821

IUPAC1-(4-methoxyphenyl)-2-(2-methylbutylsulfinyl)propan-1-one
SMILESCCC(C)CS(=O)C(C)C(=O)c1ccc(OC)cc1
InChIInChI=1S/C15H22O3S/c1-5-11(2)10-19(17)12(3)15(16)13-6-8-14(18-4)9-7-13/h6-9,11-12H,5,10H2,1-4H3
InChIKeyFDHNNUUDUOOVCL-UHFFFAOYSA-N
MW282.41 g/mol
LogP3.06
Rot. Bonds7

About 1-(4-methoxyphenyl)-2-(2-methylbutylsulfinyl)propan-1-one

1-(4-methoxyphenyl)-2-(2-methylbutylsulfinyl)propan-1-one (PubChem CID 107767821) has the molecular formula C15H22O3S and a molecular weight of 282.41 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-2-(2-methylbutylsulfinyl)propan-1-one.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-2-(2-methylbutylsulfinyl)propan-1-one
PubChem CID107767821
Molecular FormulaC15H22O3S
Molecular Weight282.41 g/mol
Exact Mass282.13
IUPAC Name1-(4-methoxyphenyl)-2-(2-methylbutylsulfinyl)propan-1-one
SMILESCCC(C)CS(=O)C(C)C(=O)c1ccc(OC)cc1
InChIInChI=1S/C15H22O3S/c1-5-11(2)10-19(17)12(3)15(16)13-6-8-14(18-4)9-7-13/h6-9,11-12H,5,10H2,1-4H3
InChIKeyFDHNNUUDUOOVCL-UHFFFAOYSA-N
XLogP3.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-dimethylphenyl)-2-(2-methylbutylsulfinyl)propan-1-one
CID 107767829
1-(4-methoxyphenyl)-2-methylsulfinylpropan-1-one
CID 64640564
1-(4-methoxyphenyl)-2-methylbutan-1-one
CID 12600283
2-bromo-1-(4-methoxyphenyl)butan-1-one
CID 3156988
2,3-bis(4-methoxybenzoyl)-1,4-bis(4-methoxyphenyl)butane-1,4-dione
CID 3648673
2,2-diethoxy-1-(4-methoxyphenyl)ethanone
CID 10130946
ethyl (2R)-3-(4-methoxyphenyl)-2-methyl-3-oxopropanoate
CID 97035569
2-(aminomethyl)-1-(4-methoxyphenyl)butan-1-one
CID 116575155
2-ethyl-1-(4-methoxyphenyl)-3-phenylpropane-1,3-dione
CID 102585480
2-ethyl-1-(4-methoxyphenyl)pentan-1-one
CID 122369816
2-(2-ethylbutoxy)-1-(4-methoxyphenyl)propan-1-one
CID 114208468
(2R,3R)-4,4,4-trifluoro-3-hydroxy-1-(4-methoxyphenyl)-2-methylbutan-1-one
CID 101058066

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-2-(2-methylbutylsulfinyl)propan-1-one?
The IUPAC name of 1-(4-methoxyphenyl)-2-(2-methylbutylsulfinyl)propan-1-one (CID 107767821) is 1-(4-methoxyphenyl)-2-(2-methylbutylsulfinyl)propan-1-one.
What is the SMILES notation for 1-(4-methoxyphenyl)-2-(2-methylbutylsulfinyl)propan-1-one?
The canonical SMILES for 1-(4-methoxyphenyl)-2-(2-methylbutylsulfinyl)propan-1-one is CCC(C)CS(=O)C(C)C(=O)c1ccc(OC)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-2-(2-methylbutylsulfinyl)propan-1-one?
The InChIKey is FDHNNUUDUOOVCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3S/c1-5-11(2)10-19(17)12(3)15(16)13-6-8-14(18-4)9-7-13/h6-9,11-12H,5,10H2,1-4H3.
What are the key properties of 1-(4-methoxyphenyl)-2-(2-methylbutylsulfinyl)propan-1-one?
1-(4-methoxyphenyl)-2-(2-methylbutylsulfinyl)propan-1-one has a molecular weight of 282.41 g/mol, XLogP of 3.06, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-2-(2-methylbutylsulfinyl)propan-1-one is sourced from PubChem (CID 107767821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).