6-[4-[2-(4-fluorophenyl)sulfanylethyl]phenyl]-4-methoxyhexan-2-one

C21H25FO2S — CID 20806769

IUPAC6-[4-[2-(4-fluorophenyl)sulfanylethyl]phenyl]-4-methoxyhexan-2-one
SMILESCOC(CCc1ccc(CCSc2ccc(F)cc2)cc1)CC(C)=O
InChIInChI=1S/C21H25FO2S/c1-16(23)15-20(24-2)10-7-17-3-5-18(6-4-17)13-14-25-21-11-8-19(22)9-12-21/h3-6,8-9,11-12,20H,7,10,13-15H2,1-2H3
InChIKeyWBRCSBFZIJUJFG-UHFFFAOYSA-N
MW360.49 g/mol
LogP5.09
Rot. Bonds10

About 6-[4-[2-(4-fluorophenyl)sulfanylethyl]phenyl]-4-methoxyhexan-2-one

6-[4-[2-(4-fluorophenyl)sulfanylethyl]phenyl]-4-methoxyhexan-2-one (PubChem CID 20806769) has the molecular formula C21H25FO2S and a molecular weight of 360.49 g/mol. Its IUPAC name is 6-[4-[2-(4-fluorophenyl)sulfanylethyl]phenyl]-4-methoxyhexan-2-one.

Molecular Properties

Compound Name6-[4-[2-(4-fluorophenyl)sulfanylethyl]phenyl]-4-methoxyhexan-2-one
PubChem CID20806769
Molecular FormulaC21H25FO2S
Molecular Weight360.49 g/mol
Exact Mass360.16
IUPAC Name6-[4-[2-(4-fluorophenyl)sulfanylethyl]phenyl]-4-methoxyhexan-2-one
SMILESCOC(CCc1ccc(CCSc2ccc(F)cc2)cc1)CC(C)=O
InChIInChI=1S/C21H25FO2S/c1-16(23)15-20(24-2)10-7-17-3-5-18(6-4-17)13-14-25-21-11-8-19(22)9-12-21/h3-6,8-9,11-12,20H,7,10,13-15H2,1-2H3
InChIKeyWBRCSBFZIJUJFG-UHFFFAOYSA-N
XLogP5.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.49
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3S)-S-(2-Fluorophenyl) 2-fluoro-3-hydroxy-4-phenylbutanethioate
CID 102533791
Ethyl 2,2-difluoro-4-phenyl-4-phenylsulfanylbutanoate
CID 177849913
Ethyl 3-phenyl-2-(phenylsulfanyl)propanoate
CID 257580
5-Methoxy-2,2-dimethyl-6-phenyl-6-phenylsulfanylhexan-3-one
CID 14227219
Ethyl 2-benzyl-2-methyl-3-oxo-4-(2,3,4,5,6-pentafluorophenyl)sulfanylbutanoate
CID 10432932
4-(4-Fluorophenyl)sulfanyl-4-phenylbutan-2-one
CID 102101416
propan-2-yl (3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfanylphenyl)propanoate
CID 16755365
[1-[4-[2-(4-Fluorophenyl)sulfanylethyl]phenyl]-5-oxohexan-3-yl] 3-methoxybutanoate
CID 20806759
[5-Oxo-1-[4-[2-(2,3,4,5,6-pentafluorophenyl)sulfanylethyl]phenyl]hexan-3-yl] 3-methoxybutanoate
CID 20806764
4-Methoxy-6-[4-[2-(2,3,4,5,6-pentafluorophenyl)sulfanylethyl]phenyl]hexan-2-one
CID 20806767
Methyl 2-[(4-fluorophenyl)methyl]-4-oxo-5-phenylsulfanylpentanoate
CID 58107846
5-(3-Fluorophenyl)-1-phenylsulfanylpentan-2-one
CID 58107870

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-(4-fluorophenyl)sulfanylethyl]phenyl]-4-methoxyhexan-2-one?
The IUPAC name of 6-[4-[2-(4-fluorophenyl)sulfanylethyl]phenyl]-4-methoxyhexan-2-one (CID 20806769) is 6-[4-[2-(4-fluorophenyl)sulfanylethyl]phenyl]-4-methoxyhexan-2-one.
What is the SMILES notation for 6-[4-[2-(4-fluorophenyl)sulfanylethyl]phenyl]-4-methoxyhexan-2-one?
The canonical SMILES for 6-[4-[2-(4-fluorophenyl)sulfanylethyl]phenyl]-4-methoxyhexan-2-one is COC(CCc1ccc(CCSc2ccc(F)cc2)cc1)CC(C)=O.
What is the InChIKey of 6-[4-[2-(4-fluorophenyl)sulfanylethyl]phenyl]-4-methoxyhexan-2-one?
The InChIKey is WBRCSBFZIJUJFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FO2S/c1-16(23)15-20(24-2)10-7-17-3-5-18(6-4-17)13-14-25-21-11-8-19(22)9-12-21/h3-6,8-9,11-12,20H,7,10,13-15H2,1-2H3.
What are the key properties of 6-[4-[2-(4-fluorophenyl)sulfanylethyl]phenyl]-4-methoxyhexan-2-one?
6-[4-[2-(4-fluorophenyl)sulfanylethyl]phenyl]-4-methoxyhexan-2-one has a molecular weight of 360.49 g/mol, XLogP of 5.09, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-(4-fluorophenyl)sulfanylethyl]phenyl]-4-methoxyhexan-2-one is sourced from PubChem (CID 20806769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).