6-(benzenesulfinyl)-4-methoxyhexan-2-one

C13H18O3S — CID 23531610

IUPAC6-(benzenesulfinyl)-4-methoxyhexan-2-one
SMILESCOC(CCS(=O)c1ccccc1)CC(C)=O
InChIInChI=1S/C13H18O3S/c1-11(14)10-12(16-2)8-9-17(15)13-6-4-3-5-7-13/h3-7,12H,8-10H2,1-2H3
InChIKeyFQLUJFBZVVIGFI-UHFFFAOYSA-N
MW254.35 g/mol
LogP2.18
Rot. Bonds7

About 6-(benzenesulfinyl)-4-methoxyhexan-2-one

6-(benzenesulfinyl)-4-methoxyhexan-2-one (PubChem CID 23531610) has the molecular formula C13H18O3S and a molecular weight of 254.35 g/mol. Its IUPAC name is 6-(benzenesulfinyl)-4-methoxyhexan-2-one.

Molecular Properties

Compound Name6-(benzenesulfinyl)-4-methoxyhexan-2-one
PubChem CID23531610
Molecular FormulaC13H18O3S
Molecular Weight254.35 g/mol
Exact Mass254.10
IUPAC Name6-(benzenesulfinyl)-4-methoxyhexan-2-one
SMILESCOC(CCS(=O)c1ccccc1)CC(C)=O
InChIInChI=1S/C13H18O3S/c1-11(14)10-12(16-2)8-9-17(15)13-6-4-3-5-7-13/h3-7,12H,8-10H2,1-2H3
InChIKeyFQLUJFBZVVIGFI-UHFFFAOYSA-N
XLogP2.18
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-aminooxy-5-(benzenesulfinyl)pentan-2-one
CID 23531598
5-methoxy-1-phenyloctane-1,7-dione
CID 20762304
1-(4-fluorophenyl)-4-methoxyheptane-1,6-dione;methane
CID 160891216
methane;4-methoxy-5-phenylmethoxypentan-2-one
CID 159731500
[(2S)-4-(benzenesulfinyl)-1-methoxy-1-oxobutan-2-yl]-benzylcarbamic acid
CID 67417486
3-(benzenesulfinyl)propyl-trimethoxysilane
CID 18512472
4-methoxy-6-phenylsulfanylhexan-2-one;5-phenylsulfanylpentanoic acid
CID 158882439
methane;4-(3-methoxy-5-oxohexyl)sulfanylbenzenesulfonic acid;4-methoxy-6-phenylsulfanylhexan-2-one
CID 159745367
6-(benzenesulfonyl)-4-methoxyhexan-2-one;methane;4-(3-methoxy-5-oxohexyl)benzoic acid
CID 158816498
4-methoxy-6-(methylidene-oxo-thiophen-2-yl-λ6-sulfanyl)hexan-2-one;hydrate
CID 159535731
2-(benzenesulfinyl)-N,N-dimethylethanamine;hydrochloride
CID 21391051
6-(benzenesulfinyl)hexylsulfinylbenzene
CID 15525512

Frequently Asked Questions

What is the IUPAC name of 6-(benzenesulfinyl)-4-methoxyhexan-2-one?
The IUPAC name of 6-(benzenesulfinyl)-4-methoxyhexan-2-one (CID 23531610) is 6-(benzenesulfinyl)-4-methoxyhexan-2-one.
What is the SMILES notation for 6-(benzenesulfinyl)-4-methoxyhexan-2-one?
The canonical SMILES for 6-(benzenesulfinyl)-4-methoxyhexan-2-one is COC(CCS(=O)c1ccccc1)CC(C)=O.
What is the InChIKey of 6-(benzenesulfinyl)-4-methoxyhexan-2-one?
The InChIKey is FQLUJFBZVVIGFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3S/c1-11(14)10-12(16-2)8-9-17(15)13-6-4-3-5-7-13/h3-7,12H,8-10H2,1-2H3.
What are the key properties of 6-(benzenesulfinyl)-4-methoxyhexan-2-one?
6-(benzenesulfinyl)-4-methoxyhexan-2-one has a molecular weight of 254.35 g/mol, XLogP of 2.18, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzenesulfinyl)-4-methoxyhexan-2-one is sourced from PubChem (CID 23531610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).