2-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-5-fluorophenol

C13H15FN2O2S — CID 136789913

IUPAC2-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-5-fluorophenol
SMILESCC(C)(C)SCc1noc(-c2ccc(F)cc2O)n1
InChIInChI=1S/C13H15FN2O2S/c1-13(2,3)19-7-11-15-12(18-16-11)9-5-4-8(14)6-10(9)17/h4-6,17H,7H2,1-3H3
InChIKeyFPGDONRWSOBECZ-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.61
Rot. Bonds3

About 2-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-5-fluorophenol

2-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-5-fluorophenol (PubChem CID 136789913) has the molecular formula C13H15FN2O2S and a molecular weight of 282.34 g/mol. Its IUPAC name is 2-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-5-fluorophenol.

Molecular Properties

Compound Name2-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-5-fluorophenol
PubChem CID136789913
Molecular FormulaC13H15FN2O2S
Molecular Weight282.34 g/mol
Exact Mass282.08
IUPAC Name2-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-5-fluorophenol
SMILESCC(C)(C)SCc1noc(-c2ccc(F)cc2O)n1
InChIInChI=1S/C13H15FN2O2S/c1-13(2,3)19-7-11-15-12(18-16-11)9-5-4-8(14)6-10(9)17/h4-6,17H,7H2,1-3H3
InChIKeyFPGDONRWSOBECZ-UHFFFAOYSA-N
XLogP3.61
TPSA59.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
CID 136904121
2-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-5-fluorophenol
CID 136964407
4-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline
CID 107795460
2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-5-fluorophenol
CID 136809747
2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-4-fluorophenol
CID 137011382
5-fluoro-2-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136701059
2-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-5-chloroaniline
CID 65133912
2-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-4-methylaniline
CID 65133911
5-fluoro-2-[3-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 136809814
3-fluoro-4-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136827628
5-fluoro-2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136789988
4-fluoro-2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]phenol
CID 137011417

Frequently Asked Questions

What is the IUPAC name of 2-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-5-fluorophenol?
The IUPAC name of 2-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-5-fluorophenol (CID 136789913) is 2-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-5-fluorophenol.
What is the SMILES notation for 2-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-5-fluorophenol?
The canonical SMILES for 2-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-5-fluorophenol is CC(C)(C)SCc1noc(-c2ccc(F)cc2O)n1.
What is the InChIKey of 2-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-5-fluorophenol?
The InChIKey is FPGDONRWSOBECZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O2S/c1-13(2,3)19-7-11-15-12(18-16-11)9-5-4-8(14)6-10(9)17/h4-6,17H,7H2,1-3H3.
What are the key properties of 2-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-5-fluorophenol?
2-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-5-fluorophenol has a molecular weight of 282.34 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-5-fluorophenol is sourced from PubChem (CID 136789913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).