4-methoxy-6-[4-[2-(2,3,4,5,6-pentafluorophenyl)sulfanylethyl]phenyl]hexan-2-one

C21H21F5O2S — CID 20806767

IUPAC4-methoxy-6-[4-[2-(2,3,4,5,6-pentafluorophenyl)sulfanylethyl]phenyl]hexan-2-one
SMILESCOC(CCc1ccc(CCSc2c(F)c(F)c(F)c(F)c2F)cc1)CC(C)=O
InChIInChI=1S/C21H21F5O2S/c1-12(27)11-15(28-2)8-7-13-3-5-14(6-4-13)9-10-29-21-19(25)17(23)16(22)18(24)20(21)26/h3-6,15H,7-11H2,1-2H3
InChIKeyASVFQCYIJJTYGG-UHFFFAOYSA-N
MW432.45 g/mol
LogP5.64
Rot. Bonds10

About 4-methoxy-6-[4-[2-(2,3,4,5,6-pentafluorophenyl)sulfanylethyl]phenyl]hexan-2-one

4-methoxy-6-[4-[2-(2,3,4,5,6-pentafluorophenyl)sulfanylethyl]phenyl]hexan-2-one (PubChem CID 20806767) has the molecular formula C21H21F5O2S and a molecular weight of 432.45 g/mol. Its IUPAC name is 4-methoxy-6-[4-[2-(2,3,4,5,6-pentafluorophenyl)sulfanylethyl]phenyl]hexan-2-one.

Molecular Properties

Compound Name4-methoxy-6-[4-[2-(2,3,4,5,6-pentafluorophenyl)sulfanylethyl]phenyl]hexan-2-one
PubChem CID20806767
Molecular FormulaC21H21F5O2S
Molecular Weight432.45 g/mol
Exact Mass432.12
IUPAC Name4-methoxy-6-[4-[2-(2,3,4,5,6-pentafluorophenyl)sulfanylethyl]phenyl]hexan-2-one
SMILESCOC(CCc1ccc(CCSc2c(F)c(F)c(F)c(F)c2F)cc1)CC(C)=O
InChIInChI=1S/C21H21F5O2S/c1-12(27)11-15(28-2)8-7-13-3-5-14(6-4-13)9-10-29-21-19(25)17(23)16(22)18(24)20(21)26/h3-6,15H,7-11H2,1-2H3
InChIKeyASVFQCYIJJTYGG-UHFFFAOYSA-N
XLogP5.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.45
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 4-methoxy-6-[4-[2-(2,3,4,5,6-pentafluorophenyl)sulfanylethyl]phenyl]hexan-2-one with MolForge

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Related Compounds

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
[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
6-[4-[2-(4-Fluorophenyl)sulfanylethyl]phenyl]-4-methoxyhexan-2-one
CID 20806769
Methyl 2-[(4-fluorophenyl)methyl]-4-oxo-5-phenylsulfanylpentanoate
CID 58107846
Methyl 2-[(3-fluorophenyl)methyl]-4-oxo-5-phenylsulfanylpentanoate
CID 58107872
Dimethyl 2-[(3,5-difluorophenyl)sulfanyl-(2,3,6-trifluorophenyl)methyl]propanedioate
CID 58445370
(3R)-3-[(4-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-[4-(trifluoromethyl)phenyl]butan-2-one
CID 68012377
Methyl 4-(4-fluorophenyl)sulfanyl-3-phenylbutanoate
CID 69980191
methyl (2S)-2-benzyl-3-(4-fluorophenyl)sulfanylpropanoate
CID 70865604
S-(2-fluorophenyl) (2S,3S)-2-fluoro-3-hydroxy-5-phenylpentanethioate
CID 121331700

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-6-[4-[2-(2,3,4,5,6-pentafluorophenyl)sulfanylethyl]phenyl]hexan-2-one?
The IUPAC name of 4-methoxy-6-[4-[2-(2,3,4,5,6-pentafluorophenyl)sulfanylethyl]phenyl]hexan-2-one (CID 20806767) is 4-methoxy-6-[4-[2-(2,3,4,5,6-pentafluorophenyl)sulfanylethyl]phenyl]hexan-2-one.
What is the SMILES notation for 4-methoxy-6-[4-[2-(2,3,4,5,6-pentafluorophenyl)sulfanylethyl]phenyl]hexan-2-one?
The canonical SMILES for 4-methoxy-6-[4-[2-(2,3,4,5,6-pentafluorophenyl)sulfanylethyl]phenyl]hexan-2-one is COC(CCc1ccc(CCSc2c(F)c(F)c(F)c(F)c2F)cc1)CC(C)=O.
What is the InChIKey of 4-methoxy-6-[4-[2-(2,3,4,5,6-pentafluorophenyl)sulfanylethyl]phenyl]hexan-2-one?
The InChIKey is ASVFQCYIJJTYGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F5O2S/c1-12(27)11-15(28-2)8-7-13-3-5-14(6-4-13)9-10-29-21-19(25)17(23)16(22)18(24)20(21)26/h3-6,15H,7-11H2,1-2H3.
What are the key properties of 4-methoxy-6-[4-[2-(2,3,4,5,6-pentafluorophenyl)sulfanylethyl]phenyl]hexan-2-one?
4-methoxy-6-[4-[2-(2,3,4,5,6-pentafluorophenyl)sulfanylethyl]phenyl]hexan-2-one has a molecular weight of 432.45 g/mol, XLogP of 5.64, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-6-[4-[2-(2,3,4,5,6-pentafluorophenyl)sulfanylethyl]phenyl]hexan-2-one is sourced from PubChem (CID 20806767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).