2-[2-fluoro-5-(sulfanylmethyl)phenoxy]-2-methylpropanoic acid

C11H13FO3S — CID 143689271

IUPAC2-[2-fluoro-5-(sulfanylmethyl)phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1cc(CS)ccc1F)C(=O)O
InChIInChI=1S/C11H13FO3S/c1-11(2,10(13)14)15-9-5-7(6-16)3-4-8(9)12/h3-5,16H,6H2,1-2H3,(H,13,14)
InChIKeyLLACEUANBOPKCE-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.50
Rot. Bonds4

About 2-[2-fluoro-5-(sulfanylmethyl)phenoxy]-2-methylpropanoic acid

2-[2-fluoro-5-(sulfanylmethyl)phenoxy]-2-methylpropanoic acid (PubChem CID 143689271) has the molecular formula C11H13FO3S and a molecular weight of 244.29 g/mol. Its IUPAC name is 2-[2-fluoro-5-(sulfanylmethyl)phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2-fluoro-5-(sulfanylmethyl)phenoxy]-2-methylpropanoic acid
PubChem CID143689271
Molecular FormulaC11H13FO3S
Molecular Weight244.29 g/mol
Exact Mass244.06
IUPAC Name2-[2-fluoro-5-(sulfanylmethyl)phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1cc(CS)ccc1F)C(=O)O
InChIInChI=1S/C11H13FO3S/c1-11(2,10(13)14)15-9-5-7(6-16)3-4-8(9)12/h3-5,16H,6H2,1-2H3,(H,13,14)
InChIKeyLLACEUANBOPKCE-UHFFFAOYSA-N
XLogP2.50
TPSA46.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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CID 131617153
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CID 71232413
2-[4-fluoro-3-(trifluoromethoxy)phenyl]acetic acid;methyl 2-[4-fluoro-3-(trifluoromethoxy)phenyl]acetate
CID 158311661
2-[5-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-2-fluorophenoxy]-2-methylpropanoic acid
CID 66740131
2-[3-[(4-chlorophenyl)methyl]phenoxy]-2-methylpropanoic acid
CID 20571883
2-(5-ethyl-2-fluorophenoxy)acetic acid
CID 89304520
ethane;4-ethyl-1-fluoro-2-(trifluoromethoxy)benzene
CID 143588899
2-[4-(2,2-dichlorocyclopropyl)-2-fluorophenoxy]-2-methylpropanoic acid
CID 70876448
CID 131878857
CID 131878857
2-(4-ethyl-2,6-dimethylphenoxy)-2-methylpropanoic acid
CID 145439775
1-[4-fluoro-3-(trifluoromethoxy)phenyl]-N-methylmethanamine
CID 70907082
[5-(aminomethyl)-2-fluorophenyl] acetate
CID 174670603

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-5-(sulfanylmethyl)phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[2-fluoro-5-(sulfanylmethyl)phenoxy]-2-methylpropanoic acid (CID 143689271) is 2-[2-fluoro-5-(sulfanylmethyl)phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[2-fluoro-5-(sulfanylmethyl)phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[2-fluoro-5-(sulfanylmethyl)phenoxy]-2-methylpropanoic acid is CC(C)(Oc1cc(CS)ccc1F)C(=O)O.
What is the InChIKey of 2-[2-fluoro-5-(sulfanylmethyl)phenoxy]-2-methylpropanoic acid?
The InChIKey is LLACEUANBOPKCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FO3S/c1-11(2,10(13)14)15-9-5-7(6-16)3-4-8(9)12/h3-5,16H,6H2,1-2H3,(H,13,14).
What are the key properties of 2-[2-fluoro-5-(sulfanylmethyl)phenoxy]-2-methylpropanoic acid?
2-[2-fluoro-5-(sulfanylmethyl)phenoxy]-2-methylpropanoic acid has a molecular weight of 244.29 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-5-(sulfanylmethyl)phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 143689271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).