3-fluoro-2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]phenol

C15H11FN2O2S — CID 136790086

IUPAC3-fluoro-2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]phenol
SMILESCSc1ccc(-c2noc(-c3c(O)cccc3F)n2)cc1
InChIInChI=1S/C15H11FN2O2S/c1-21-10-7-5-9(6-8-10)14-17-15(20-18-14)13-11(16)3-2-4-12(13)19/h2-8,19H,1H3
InChIKeyNGXMVXRGIWOCOK-UHFFFAOYSA-N
MW302.33 g/mol
LogP3.97
Rot. Bonds3

About 3-fluoro-2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]phenol

3-fluoro-2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]phenol (PubChem CID 136790086) has the molecular formula C15H11FN2O2S and a molecular weight of 302.33 g/mol. Its IUPAC name is 3-fluoro-2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]phenol.

Molecular Properties

Compound Name3-fluoro-2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]phenol
PubChem CID136790086
Molecular FormulaC15H11FN2O2S
Molecular Weight302.33 g/mol
Exact Mass302.05
IUPAC Name3-fluoro-2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]phenol
SMILESCSc1ccc(-c2noc(-c3c(O)cccc3F)n2)cc1
InChIInChI=1S/C15H11FN2O2S/c1-21-10-7-5-9(6-8-10)14-17-15(20-18-14)13-11(16)3-2-4-12(13)19/h2-8,19H,1H3
InChIKeyNGXMVXRGIWOCOK-UHFFFAOYSA-N
XLogP3.97
TPSA59.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]phenol?
The IUPAC name of 3-fluoro-2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]phenol (CID 136790086) is 3-fluoro-2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]phenol.
What is the SMILES notation for 3-fluoro-2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]phenol?
The canonical SMILES for 3-fluoro-2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]phenol is CSc1ccc(-c2noc(-c3c(O)cccc3F)n2)cc1.
What is the InChIKey of 3-fluoro-2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]phenol?
The InChIKey is NGXMVXRGIWOCOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN2O2S/c1-21-10-7-5-9(6-8-10)14-17-15(20-18-14)13-11(16)3-2-4-12(13)19/h2-8,19H,1H3.
What are the key properties of 3-fluoro-2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]phenol?
3-fluoro-2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]phenol has a molecular weight of 302.33 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]phenol is sourced from PubChem (CID 136790086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).