2-bromo-5-(2-tert-butyl-5-methylphenoxy)-1,3,4-thiadiazole

C13H15BrN2OS — CID 64624877

IUPAC2-bromo-5-(2-tert-butyl-5-methylphenoxy)-1,3,4-thiadiazole
SMILESCc1ccc(C(C)(C)C)c(Oc2nnc(Br)s2)c1
InChIInChI=1S/C13H15BrN2OS/c1-8-5-6-9(13(2,3)4)10(7-8)17-12-16-15-11(14)18-12/h5-7H,1-4H3
InChIKeyVGIOFTKYJFPISX-UHFFFAOYSA-N
MW327.25 g/mol
LogP4.70
Rot. Bonds2

About 2-bromo-5-(2-tert-butyl-5-methylphenoxy)-1,3,4-thiadiazole

2-bromo-5-(2-tert-butyl-5-methylphenoxy)-1,3,4-thiadiazole (PubChem CID 64624877) has the molecular formula C13H15BrN2OS and a molecular weight of 327.25 g/mol. Its IUPAC name is 2-bromo-5-(2-tert-butyl-5-methylphenoxy)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-bromo-5-(2-tert-butyl-5-methylphenoxy)-1,3,4-thiadiazole
PubChem CID64624877
Molecular FormulaC13H15BrN2OS
Molecular Weight327.25 g/mol
Exact Mass326.01
IUPAC Name2-bromo-5-(2-tert-butyl-5-methylphenoxy)-1,3,4-thiadiazole
SMILESCc1ccc(C(C)(C)C)c(Oc2nnc(Br)s2)c1
InChIInChI=1S/C13H15BrN2OS/c1-8-5-6-9(13(2,3)4)10(7-8)17-12-16-15-11(14)18-12/h5-7H,1-4H3
InChIKeyVGIOFTKYJFPISX-UHFFFAOYSA-N
XLogP4.70
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.25
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(2-tert-butyl-5-methylphenoxy)-1,3,4-thiadiazole?
The IUPAC name of 2-bromo-5-(2-tert-butyl-5-methylphenoxy)-1,3,4-thiadiazole (CID 64624877) is 2-bromo-5-(2-tert-butyl-5-methylphenoxy)-1,3,4-thiadiazole.
What is the SMILES notation for 2-bromo-5-(2-tert-butyl-5-methylphenoxy)-1,3,4-thiadiazole?
The canonical SMILES for 2-bromo-5-(2-tert-butyl-5-methylphenoxy)-1,3,4-thiadiazole is Cc1ccc(C(C)(C)C)c(Oc2nnc(Br)s2)c1.
What is the InChIKey of 2-bromo-5-(2-tert-butyl-5-methylphenoxy)-1,3,4-thiadiazole?
The InChIKey is VGIOFTKYJFPISX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2OS/c1-8-5-6-9(13(2,3)4)10(7-8)17-12-16-15-11(14)18-12/h5-7H,1-4H3.
What are the key properties of 2-bromo-5-(2-tert-butyl-5-methylphenoxy)-1,3,4-thiadiazole?
2-bromo-5-(2-tert-butyl-5-methylphenoxy)-1,3,4-thiadiazole has a molecular weight of 327.25 g/mol, XLogP of 4.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(2-tert-butyl-5-methylphenoxy)-1,3,4-thiadiazole is sourced from PubChem (CID 64624877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).