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

C13H17FO2S — CID 23531604

IUPAC6-(3-fluorophenyl)sulfanyl-4-methoxyhexan-2-one
SMILESCOC(CCSc1cccc(F)c1)CC(C)=O
InChIInChI=1S/C13H17FO2S/c1-10(15)8-12(16-2)6-7-17-13-5-3-4-11(14)9-13/h3-5,9,12H,6-8H2,1-2H3
InChIKeySLUPPDDQKUTXAD-UHFFFAOYSA-N
MW256.34 g/mol
LogP3.30
Rot. Bonds7

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

6-(3-fluorophenyl)sulfanyl-4-methoxyhexan-2-one (PubChem CID 23531604) has the molecular formula C13H17FO2S and a molecular weight of 256.34 g/mol. Its IUPAC name is 6-(3-fluorophenyl)sulfanyl-4-methoxyhexan-2-one.

Molecular Properties

Compound Name6-(3-fluorophenyl)sulfanyl-4-methoxyhexan-2-one
PubChem CID23531604
Molecular FormulaC13H17FO2S
Molecular Weight256.34 g/mol
Exact Mass256.09
IUPAC Name6-(3-fluorophenyl)sulfanyl-4-methoxyhexan-2-one
SMILESCOC(CCSc1cccc(F)c1)CC(C)=O
InChIInChI=1S/C13H17FO2S/c1-10(15)8-12(16-2)6-7-17-13-5-3-4-11(14)9-13/h3-5,9,12H,6-8H2,1-2H3
InChIKeySLUPPDDQKUTXAD-UHFFFAOYSA-N
XLogP3.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-Fluorophenylthio)propan-2-one
CID 2737496
Ethyl 4-(4-fluorophenyl)sulfanyl-3-oxo-butanoate
CID 49776860
(2S,3S)-S-(2-Fluorophenyl) 2-fluoro-3-hydroxy-5-(methylthio)pentanethioate
CID 117587688
Ethyl 3-oxo-4-phenylsulfanyl-butanoate
CID 11107407
6-(Phenylthio)-2-hexanone
CID 10465662
3-(Phenylthio)hexane-2-one
CID 11117277
3-(4-Fluorophenyl)sulfanylpentane-2,4-dione
CID 18559057
Ethyl 2-fluoro-3-oxo-2-phenylsulfanylbutanoate
CID 10355041
3-[(4-Fluorophenyl)sulfanyl]butan-2-one
CID 43411729
1-(1-Butoxyethylsulfanyl)-4-fluorobenzene
CID 101898093
Ethyl 4,4-difluoro-3-oxo-4-phenylsulfanylbutanoate
CID 129880378
Methyl 3-oxo-4-(phenylsulfanyl)butanoate
CID 10911194

Frequently Asked Questions

What is the IUPAC name of 6-(3-fluorophenyl)sulfanyl-4-methoxyhexan-2-one?
The IUPAC name of 6-(3-fluorophenyl)sulfanyl-4-methoxyhexan-2-one (CID 23531604) is 6-(3-fluorophenyl)sulfanyl-4-methoxyhexan-2-one.
What is the SMILES notation for 6-(3-fluorophenyl)sulfanyl-4-methoxyhexan-2-one?
The canonical SMILES for 6-(3-fluorophenyl)sulfanyl-4-methoxyhexan-2-one is COC(CCSc1cccc(F)c1)CC(C)=O.
What is the InChIKey of 6-(3-fluorophenyl)sulfanyl-4-methoxyhexan-2-one?
The InChIKey is SLUPPDDQKUTXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO2S/c1-10(15)8-12(16-2)6-7-17-13-5-3-4-11(14)9-13/h3-5,9,12H,6-8H2,1-2H3.
What are the key properties of 6-(3-fluorophenyl)sulfanyl-4-methoxyhexan-2-one?
6-(3-fluorophenyl)sulfanyl-4-methoxyhexan-2-one has a molecular weight of 256.34 g/mol, XLogP of 3.30, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-fluorophenyl)sulfanyl-4-methoxyhexan-2-one is sourced from PubChem (CID 23531604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).