2-methyl-7-(4-methylsulfinylphenoxy)heptan-3-one

C15H22O3S — CID 166471668

IUPAC2-methyl-7-(4-methylsulfinylphenoxy)heptan-3-one
SMILESCC(C)C(=O)CCCCOc1ccc(S(C)=O)cc1
InChIInChI=1S/C15H22O3S/c1-12(2)15(16)6-4-5-11-18-13-7-9-14(10-8-13)19(3)17/h7-10,12H,4-6,11H2,1-3H3
InChIKeyDAXKMBYJDMWIIL-UHFFFAOYSA-N
MW282.41 g/mol
LogP3.20
Rot. Bonds8

About 2-methyl-7-(4-methylsulfinylphenoxy)heptan-3-one

2-methyl-7-(4-methylsulfinylphenoxy)heptan-3-one (PubChem CID 166471668) has the molecular formula C15H22O3S and a molecular weight of 282.41 g/mol. Its IUPAC name is 2-methyl-7-(4-methylsulfinylphenoxy)heptan-3-one.

Molecular Properties

Compound Name2-methyl-7-(4-methylsulfinylphenoxy)heptan-3-one
PubChem CID166471668
Molecular FormulaC15H22O3S
Molecular Weight282.41 g/mol
Exact Mass282.13
IUPAC Name2-methyl-7-(4-methylsulfinylphenoxy)heptan-3-one
SMILESCC(C)C(=O)CCCCOc1ccc(S(C)=O)cc1
InChIInChI=1S/C15H22O3S/c1-12(2)15(16)6-4-5-11-18-13-7-9-14(10-8-13)19(3)17/h7-10,12H,4-6,11H2,1-3H3
InChIKeyDAXKMBYJDMWIIL-UHFFFAOYSA-N
XLogP3.20
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-dodecoxy-4-[(S)-methylsulfinyl]benzene
CID 98141576
1-(2-fluoroethoxy)-4-methylsulfinylbenzene
CID 15058664
2-methyl-6-(4-pentoxyphenyl)hexan-3-one
CID 83932581
1-(4-methoxyphenyl)-8-methylnonane-1,7-dione
CID 70230200
ethane;1-[(2R)-2-methylbutoxy]-4-methylsulfinylbenzene
CID 143417724
8-(2-fluoro-5-propoxyphenyl)-2-methyloctan-3-one
CID 157048856
7-[4-(2-methylpropyl)phenoxy]heptanoic acid
CID 59134606
8-(2-chloro-5-ethoxyphenyl)-2-methyloctan-3-one;ethane
CID 156860614
3-methyl-1-[2-[2-[4-[4-(methylamino)phenoxy]butoxy]ethoxy]ethoxy]butan-2-one
CID 135216960
[(3S)-3-methoxybutyl] 2-[4-[(R)-methylsulfinyl]phenyl]acetate
CID 100667400
4-(2-fluoroethoxy)benzenesulfinic acid
CID 123969802
3-oxooctan-2-yl 4-(4-heptoxyphenyl)benzoate
CID 19810179

Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-(4-methylsulfinylphenoxy)heptan-3-one?
The IUPAC name of 2-methyl-7-(4-methylsulfinylphenoxy)heptan-3-one (CID 166471668) is 2-methyl-7-(4-methylsulfinylphenoxy)heptan-3-one.
What is the SMILES notation for 2-methyl-7-(4-methylsulfinylphenoxy)heptan-3-one?
The canonical SMILES for 2-methyl-7-(4-methylsulfinylphenoxy)heptan-3-one is CC(C)C(=O)CCCCOc1ccc(S(C)=O)cc1.
What is the InChIKey of 2-methyl-7-(4-methylsulfinylphenoxy)heptan-3-one?
The InChIKey is DAXKMBYJDMWIIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3S/c1-12(2)15(16)6-4-5-11-18-13-7-9-14(10-8-13)19(3)17/h7-10,12H,4-6,11H2,1-3H3.
What are the key properties of 2-methyl-7-(4-methylsulfinylphenoxy)heptan-3-one?
2-methyl-7-(4-methylsulfinylphenoxy)heptan-3-one has a molecular weight of 282.41 g/mol, XLogP of 3.20, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-(4-methylsulfinylphenoxy)heptan-3-one is sourced from PubChem (CID 166471668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).