3-[3-fluoro-4-[(3-hydroxythiolan-2-yl)methyl]phenyl]-2-methylpropanoic acid

C15H19FO3S — CID 174598364

IUPAC3-[3-fluoro-4-[(3-hydroxythiolan-2-yl)methyl]phenyl]-2-methylpropanoic acid
SMILESCC(Cc1ccc(CC2SCCC2O)c(F)c1)C(=O)O
InChIInChI=1S/C15H19FO3S/c1-9(15(18)19)6-10-2-3-11(12(16)7-10)8-14-13(17)4-5-20-14/h2-3,7,9,13-14,17H,4-6,8H2,1H3,(H,18,19)
InChIKeyYEHJZCZODXHUKN-UHFFFAOYSA-N
MW298.38 g/mol
LogP2.50
Rot. Bonds5

About 3-[3-fluoro-4-[(3-hydroxythiolan-2-yl)methyl]phenyl]-2-methylpropanoic acid

3-[3-fluoro-4-[(3-hydroxythiolan-2-yl)methyl]phenyl]-2-methylpropanoic acid (PubChem CID 174598364) has the molecular formula C15H19FO3S and a molecular weight of 298.38 g/mol. Its IUPAC name is 3-[3-fluoro-4-[(3-hydroxythiolan-2-yl)methyl]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[3-fluoro-4-[(3-hydroxythiolan-2-yl)methyl]phenyl]-2-methylpropanoic acid
PubChem CID174598364
Molecular FormulaC15H19FO3S
Molecular Weight298.38 g/mol
Exact Mass298.10
IUPAC Name3-[3-fluoro-4-[(3-hydroxythiolan-2-yl)methyl]phenyl]-2-methylpropanoic acid
SMILESCC(Cc1ccc(CC2SCCC2O)c(F)c1)C(=O)O
InChIInChI=1S/C15H19FO3S/c1-9(15(18)19)6-10-2-3-11(12(16)7-10)8-14-13(17)4-5-20-14/h2-3,7,9,13-14,17H,4-6,8H2,1H3,(H,18,19)
InChIKeyYEHJZCZODXHUKN-UHFFFAOYSA-N
XLogP2.50
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-[(3-hydroxythiolan-2-yl)methyl]phenyl]-2-methylpropanoic acid?
The IUPAC name of 3-[3-fluoro-4-[(3-hydroxythiolan-2-yl)methyl]phenyl]-2-methylpropanoic acid (CID 174598364) is 3-[3-fluoro-4-[(3-hydroxythiolan-2-yl)methyl]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[3-fluoro-4-[(3-hydroxythiolan-2-yl)methyl]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[3-fluoro-4-[(3-hydroxythiolan-2-yl)methyl]phenyl]-2-methylpropanoic acid is CC(Cc1ccc(CC2SCCC2O)c(F)c1)C(=O)O.
What is the InChIKey of 3-[3-fluoro-4-[(3-hydroxythiolan-2-yl)methyl]phenyl]-2-methylpropanoic acid?
The InChIKey is YEHJZCZODXHUKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FO3S/c1-9(15(18)19)6-10-2-3-11(12(16)7-10)8-14-13(17)4-5-20-14/h2-3,7,9,13-14,17H,4-6,8H2,1H3,(H,18,19).
What are the key properties of 3-[3-fluoro-4-[(3-hydroxythiolan-2-yl)methyl]phenyl]-2-methylpropanoic acid?
3-[3-fluoro-4-[(3-hydroxythiolan-2-yl)methyl]phenyl]-2-methylpropanoic acid has a molecular weight of 298.38 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-[(3-hydroxythiolan-2-yl)methyl]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 174598364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).