6-(3-fluorophenyl)sulfinyl-4-methoxyhexan-2-one

C13H17FO3S — CID 23531605

IUPAC6-(3-fluorophenyl)sulfinyl-4-methoxyhexan-2-one
SMILESCOC(CCS(=O)c1cccc(F)c1)CC(C)=O
InChIInChI=1S/C13H17FO3S/c1-10(15)8-12(17-2)6-7-18(16)13-5-3-4-11(14)9-13/h3-5,9,12H,6-8H2,1-2H3
InChIKeyCIBMGUAAJGCTJM-UHFFFAOYSA-N
MW272.34 g/mol
LogP2.32
Rot. Bonds7

About 6-(3-fluorophenyl)sulfinyl-4-methoxyhexan-2-one

6-(3-fluorophenyl)sulfinyl-4-methoxyhexan-2-one (PubChem CID 23531605) has the molecular formula C13H17FO3S and a molecular weight of 272.34 g/mol. Its IUPAC name is 6-(3-fluorophenyl)sulfinyl-4-methoxyhexan-2-one.

Molecular Properties

Compound Name6-(3-fluorophenyl)sulfinyl-4-methoxyhexan-2-one
PubChem CID23531605
Molecular FormulaC13H17FO3S
Molecular Weight272.34 g/mol
Exact Mass272.09
IUPAC Name6-(3-fluorophenyl)sulfinyl-4-methoxyhexan-2-one
SMILESCOC(CCS(=O)c1cccc(F)c1)CC(C)=O
InChIInChI=1S/C13H17FO3S/c1-10(15)8-12(17-2)6-7-18(16)13-5-3-4-11(14)9-13/h3-5,9,12H,6-8H2,1-2H3
InChIKeyCIBMGUAAJGCTJM-UHFFFAOYSA-N
XLogP2.32
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 4-(4-fluorophenyl)sulfanyl-3-oxo-butanoate
CID 49776860
Methyl 3-(4-fluorophenyl)sulfinylpropanoate
CID 61302731
(2S,3S)-S-(2-Fluorophenyl) 2-fluoro-3-hydroxy-5-(methylthio)pentanethioate
CID 117587688
ethyl (2R)-2-[2-(benzenesulfonyl)ethyl]-2-fluoro-3-oxobutanoate
CID 102084436
1-(Benzenesulfonyl)hexan-2-one
CID 13816209
Ethyl 4-(benzenesulfinyl)-4-fluorobutanoate
CID 14708149
6-(4-Fluorophenylthio)-4-hydroxy-5-methyl-2-hexanone
CID 14692818
6-(2-Fluorophenylthio)-4-hydroxy-2-heptanone
CID 14692819
6-(3-Fluorophenylthio)-4-hydroxy-2-heptanone
CID 14883917
6,6-Dichloro-6-(4-fluorophenyl)sulfinyl-4-methoxyhexan-2-one
CID 20802095
6,6-Dichloro-6-(4-fluorophenyl)sulfonyl-4-methoxyhexan-2-one
CID 20802096
6-Chloro-6-(4-fluorophenyl)sulfinyl-4-methoxyhexan-2-one
CID 20802103

Frequently Asked Questions

What is the IUPAC name of 6-(3-fluorophenyl)sulfinyl-4-methoxyhexan-2-one?
The IUPAC name of 6-(3-fluorophenyl)sulfinyl-4-methoxyhexan-2-one (CID 23531605) is 6-(3-fluorophenyl)sulfinyl-4-methoxyhexan-2-one.
What is the SMILES notation for 6-(3-fluorophenyl)sulfinyl-4-methoxyhexan-2-one?
The canonical SMILES for 6-(3-fluorophenyl)sulfinyl-4-methoxyhexan-2-one is COC(CCS(=O)c1cccc(F)c1)CC(C)=O.
What is the InChIKey of 6-(3-fluorophenyl)sulfinyl-4-methoxyhexan-2-one?
The InChIKey is CIBMGUAAJGCTJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO3S/c1-10(15)8-12(17-2)6-7-18(16)13-5-3-4-11(14)9-13/h3-5,9,12H,6-8H2,1-2H3.
What are the key properties of 6-(3-fluorophenyl)sulfinyl-4-methoxyhexan-2-one?
6-(3-fluorophenyl)sulfinyl-4-methoxyhexan-2-one has a molecular weight of 272.34 g/mol, XLogP of 2.32, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-fluorophenyl)sulfinyl-4-methoxyhexan-2-one is sourced from PubChem (CID 23531605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).