1-[4-[4-(3-fluorophenyl)sulfanylbutoxy]-2-hydroxy-3-methylphenyl]-3-methylbutan-2-one

C22H27FO3S — CID 91056779

IUPAC1-[4-[4-(3-fluorophenyl)sulfanylbutoxy]-2-hydroxy-3-methylphenyl]-3-methylbutan-2-one
SMILESCc1c(OCCCCSc2cccc(F)c2)ccc(CC(=O)C(C)C)c1O
InChIInChI=1S/C22H27FO3S/c1-15(2)20(24)13-17-9-10-21(16(3)22(17)25)26-11-4-5-12-27-19-8-6-7-18(23)14-19/h6-10,14-15,25H,4-5,11-13H2,1-3H3
InChIKeyMNHJOQABIFLXLA-UHFFFAOYSA-N
MW390.52 g/mol
LogP5.56
Rot. Bonds10

About 1-[4-[4-(3-fluorophenyl)sulfanylbutoxy]-2-hydroxy-3-methylphenyl]-3-methylbutan-2-one

1-[4-[4-(3-fluorophenyl)sulfanylbutoxy]-2-hydroxy-3-methylphenyl]-3-methylbutan-2-one (PubChem CID 91056779) has the molecular formula C22H27FO3S and a molecular weight of 390.52 g/mol. Its IUPAC name is 1-[4-[4-(3-fluorophenyl)sulfanylbutoxy]-2-hydroxy-3-methylphenyl]-3-methylbutan-2-one.

Molecular Properties

Compound Name1-[4-[4-(3-fluorophenyl)sulfanylbutoxy]-2-hydroxy-3-methylphenyl]-3-methylbutan-2-one
PubChem CID91056779
Molecular FormulaC22H27FO3S
Molecular Weight390.52 g/mol
Exact Mass390.17
IUPAC Name1-[4-[4-(3-fluorophenyl)sulfanylbutoxy]-2-hydroxy-3-methylphenyl]-3-methylbutan-2-one
SMILESCc1c(OCCCCSc2cccc(F)c2)ccc(CC(=O)C(C)C)c1O
InChIInChI=1S/C22H27FO3S/c1-15(2)20(24)13-17-9-10-21(16(3)22(17)25)26-11-4-5-12-27-19-8-6-7-18(23)14-19/h6-10,14-15,25H,4-5,11-13H2,1-3H3
InChIKeyMNHJOQABIFLXLA-UHFFFAOYSA-N
XLogP5.56
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.52
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[4-(1,3-benzothiazol-2-ylsulfanyl)butoxy]-2-hydroxy-3-methylphenyl]-3-methylbutan-2-one
CID 91330653
4-[2-hydroxy-3-methyl-4-[4-(2,3,5,6-tetrafluorophenyl)sulfanylbutoxy]phenyl]-3-methylbutan-2-one
CID 87814974
1-[2-hydroxy-3-methyl-4-[4-[(2-methyl-4-pyridinyl)sulfanyl]butoxy]phenyl]-3-methylbutan-1-one
CID 11567239
1-[2-hydroxy-3-methyl-4-(4-phenylsulfanylbutoxy)phenyl]-3,3-dimethylbutan-1-one
CID 176768271
3-(3-fluorophenyl)sulfanylpropan-1-amine
CID 70244905
1-(2-fluoro-3-methoxyphenyl)-3-(3-fluorophenyl)sulfanylpropan-2-one
CID 104793473
ethyl 2-[2-(3-fluorophenyl)sulfanylacetyl]pentanoate
CID 83050090
4-[4-[4-(3-chlorophenoxy)butoxy]-2-hydroxy-3-methylphenyl]-3-methylbutanal
CID 87814418
4-[2-hydroxy-3-methyl-4-(5-pyridin-3-yloxypentoxy)phenyl]-3-methylbutan-2-one
CID 69403498
3-[(4-fluoro-2-methylphenyl)methoxy]-2-methylphenol
CID 114346383
3-(4-methoxybutylsulfanyl)benzoic acid
CID 104646831
(2R)-1-(3-fluorophenyl)sulfanylpropan-2-amine
CID 104889284

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(3-fluorophenyl)sulfanylbutoxy]-2-hydroxy-3-methylphenyl]-3-methylbutan-2-one?
The IUPAC name of 1-[4-[4-(3-fluorophenyl)sulfanylbutoxy]-2-hydroxy-3-methylphenyl]-3-methylbutan-2-one (CID 91056779) is 1-[4-[4-(3-fluorophenyl)sulfanylbutoxy]-2-hydroxy-3-methylphenyl]-3-methylbutan-2-one.
What is the SMILES notation for 1-[4-[4-(3-fluorophenyl)sulfanylbutoxy]-2-hydroxy-3-methylphenyl]-3-methylbutan-2-one?
The canonical SMILES for 1-[4-[4-(3-fluorophenyl)sulfanylbutoxy]-2-hydroxy-3-methylphenyl]-3-methylbutan-2-one is Cc1c(OCCCCSc2cccc(F)c2)ccc(CC(=O)C(C)C)c1O.
What is the InChIKey of 1-[4-[4-(3-fluorophenyl)sulfanylbutoxy]-2-hydroxy-3-methylphenyl]-3-methylbutan-2-one?
The InChIKey is MNHJOQABIFLXLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FO3S/c1-15(2)20(24)13-17-9-10-21(16(3)22(17)25)26-11-4-5-12-27-19-8-6-7-18(23)14-19/h6-10,14-15,25H,4-5,11-13H2,1-3H3.
What are the key properties of 1-[4-[4-(3-fluorophenyl)sulfanylbutoxy]-2-hydroxy-3-methylphenyl]-3-methylbutan-2-one?
1-[4-[4-(3-fluorophenyl)sulfanylbutoxy]-2-hydroxy-3-methylphenyl]-3-methylbutan-2-one has a molecular weight of 390.52 g/mol, XLogP of 5.56, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(3-fluorophenyl)sulfanylbutoxy]-2-hydroxy-3-methylphenyl]-3-methylbutan-2-one is sourced from PubChem (CID 91056779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).