2-[[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid

C11H9FN2O3S — CID 62955464

IUPAC2-[[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid
SMILESCc1cc(-c2noc(SCC(=O)O)n2)ccc1F
InChIInChI=1S/C11H9FN2O3S/c1-6-4-7(2-3-8(6)12)10-13-11(17-14-10)18-5-9(15)16/h2-4H,5H2,1H3,(H,15,16)
InChIKeyJEEAGSTYVMGPOP-UHFFFAOYSA-N
MW268.27 g/mol
LogP2.36
Rot. Bonds4

About 2-[[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid

2-[[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid (PubChem CID 62955464) has the molecular formula C11H9FN2O3S and a molecular weight of 268.27 g/mol. Its IUPAC name is 2-[[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid
PubChem CID62955464
Molecular FormulaC11H9FN2O3S
Molecular Weight268.27 g/mol
Exact Mass268.03
IUPAC Name2-[[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid
SMILESCc1cc(-c2noc(SCC(=O)O)n2)ccc1F
InChIInChI=1S/C11H9FN2O3S/c1-6-4-7(2-3-8(6)12)10-13-11(17-14-10)18-5-9(15)16/h2-4H,5H2,1H3,(H,15,16)
InChIKeyJEEAGSTYVMGPOP-UHFFFAOYSA-N
XLogP2.36
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid (CID 62955464) is 2-[[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid is Cc1cc(-c2noc(SCC(=O)O)n2)ccc1F.
What is the InChIKey of 2-[[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid?
The InChIKey is JEEAGSTYVMGPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN2O3S/c1-6-4-7(2-3-8(6)12)10-13-11(17-14-10)18-5-9(15)16/h2-4H,5H2,1H3,(H,15,16).
What are the key properties of 2-[[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid?
2-[[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid has a molecular weight of 268.27 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid is sourced from PubChem (CID 62955464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).