3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenol

C13H16N2O2S — CID 104590238

IUPAC3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenol
SMILESCC(C)(C)c1nc(CSc2cccc(O)c2)no1
InChIInChI=1S/C13H16N2O2S/c1-13(2,3)12-14-11(15-17-12)8-18-10-6-4-5-9(16)7-10/h4-7,16H,8H2,1-3H3
InChIKeyQYUHMELHUQIHGR-UHFFFAOYSA-N
MW264.35 g/mol
LogP3.37
Rot. Bonds3

About 3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenol

3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenol (PubChem CID 104590238) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is 3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenol.

Molecular Properties

Compound Name3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenol
PubChem CID104590238
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Name3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenol
SMILESCC(C)(C)c1nc(CSc2cccc(O)c2)no1
InChIInChI=1S/C13H16N2O2S/c1-13(2,3)12-14-11(15-17-12)8-18-10-6-4-5-9(16)7-10/h4-7,16H,8H2,1-3H3
InChIKeyQYUHMELHUQIHGR-UHFFFAOYSA-N
XLogP3.37
TPSA59.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenol?
The IUPAC name of 3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenol (CID 104590238) is 3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenol.
What is the SMILES notation for 3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenol?
The canonical SMILES for 3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenol is CC(C)(C)c1nc(CSc2cccc(O)c2)no1.
What is the InChIKey of 3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenol?
The InChIKey is QYUHMELHUQIHGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-13(2,3)12-14-11(15-17-12)8-18-10-6-4-5-9(16)7-10/h4-7,16H,8H2,1-3H3.
What are the key properties of 3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenol?
3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenol has a molecular weight of 264.35 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenol is sourced from PubChem (CID 104590238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).