3-(5-fluoro-2-methoxy-3-methylsulfanylphenyl)-3-methylbutanoic acid

C13H17FO3S — CID 117433778

IUPAC3-(5-fluoro-2-methoxy-3-methylsulfanylphenyl)-3-methylbutanoic acid
SMILESCOc1c(SC)cc(F)cc1C(C)(C)CC(=O)O
InChIInChI=1S/C13H17FO3S/c1-13(2,7-11(15)16)9-5-8(14)6-10(18-4)12(9)17-3/h5-6H,7H2,1-4H3,(H,15,16)
InChIKeyHFYMIOAXZYOTEH-UHFFFAOYSA-N
MW272.34 g/mol
LogP3.31
Rot. Bonds5

About 3-(5-fluoro-2-methoxy-3-methylsulfanylphenyl)-3-methylbutanoic acid

3-(5-fluoro-2-methoxy-3-methylsulfanylphenyl)-3-methylbutanoic acid (PubChem CID 117433778) has the molecular formula C13H17FO3S and a molecular weight of 272.34 g/mol. Its IUPAC name is 3-(5-fluoro-2-methoxy-3-methylsulfanylphenyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name3-(5-fluoro-2-methoxy-3-methylsulfanylphenyl)-3-methylbutanoic acid
PubChem CID117433778
Molecular FormulaC13H17FO3S
Molecular Weight272.34 g/mol
Exact Mass272.09
IUPAC Name3-(5-fluoro-2-methoxy-3-methylsulfanylphenyl)-3-methylbutanoic acid
SMILESCOc1c(SC)cc(F)cc1C(C)(C)CC(=O)O
InChIInChI=1S/C13H17FO3S/c1-13(2,7-11(15)16)9-5-8(14)6-10(18-4)12(9)17-3/h5-6H,7H2,1-4H3,(H,15,16)
InChIKeyHFYMIOAXZYOTEH-UHFFFAOYSA-N
XLogP3.31
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-3-(3,4,5-trifluoro-2-methoxyphenyl)butanoic acid
CID 117409697
3-(4-ethyl-2-methoxy-5-methylsulfanylphenyl)-3-methylbutanoic acid
CID 117453988
3-(3,5-difluoro-2-hydroxyphenyl)-3-methylbutanoic acid
CID 117332087
3-(3,5-difluoro-2,6-dimethoxyphenyl)-3-methylbutanoic acid
CID 117437977
3-(3-hydroxy-2-methoxy-5-propan-2-ylphenyl)-3-methylbutanoic acid
CID 117419951
3-(3-bromo-5-fluoro-2-hydroxyphenyl)-3-methylbutanoic acid
CID 117470099
3-(3-bromo-5-fluoro-2-methylphenyl)-3-methylbutanoic acid
CID 117466909
3-(5-ethyl-2,3-dimethoxyphenyl)-3-methylbutanoic acid
CID 117419962
3-cyclopropyl-3-(5-fluoro-2-methoxy-3-methylsulfanylphenyl)propanoic acid
CID 117457873
3-(4-fluoro-2-hydroxy-6-methoxyphenyl)-3-methylbutanoic acid
CID 117357340
3-methyl-3-(2,4,5-trifluorophenyl)butanoic acid
CID 103304887
1-(5-fluoro-2-methoxy-3-methylsulfanylphenyl)cyclohexane-1-carboxylic acid
CID 117480935

Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoro-2-methoxy-3-methylsulfanylphenyl)-3-methylbutanoic acid?
The IUPAC name of 3-(5-fluoro-2-methoxy-3-methylsulfanylphenyl)-3-methylbutanoic acid (CID 117433778) is 3-(5-fluoro-2-methoxy-3-methylsulfanylphenyl)-3-methylbutanoic acid.
What is the SMILES notation for 3-(5-fluoro-2-methoxy-3-methylsulfanylphenyl)-3-methylbutanoic acid?
The canonical SMILES for 3-(5-fluoro-2-methoxy-3-methylsulfanylphenyl)-3-methylbutanoic acid is COc1c(SC)cc(F)cc1C(C)(C)CC(=O)O.
What is the InChIKey of 3-(5-fluoro-2-methoxy-3-methylsulfanylphenyl)-3-methylbutanoic acid?
The InChIKey is HFYMIOAXZYOTEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO3S/c1-13(2,7-11(15)16)9-5-8(14)6-10(18-4)12(9)17-3/h5-6H,7H2,1-4H3,(H,15,16).
What are the key properties of 3-(5-fluoro-2-methoxy-3-methylsulfanylphenyl)-3-methylbutanoic acid?
3-(5-fluoro-2-methoxy-3-methylsulfanylphenyl)-3-methylbutanoic acid has a molecular weight of 272.34 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoro-2-methoxy-3-methylsulfanylphenyl)-3-methylbutanoic acid is sourced from PubChem (CID 117433778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).