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

C9H6BrFN2OS — CID 107169149

IUPAC2-bromo-5-(3-fluoro-4-methylphenoxy)-1,3,4-thiadiazole
SMILESCc1ccc(Oc2nnc(Br)s2)cc1F
InChIInChI=1S/C9H6BrFN2OS/c1-5-2-3-6(4-7(5)11)14-9-13-12-8(10)15-9/h2-4H,1H3
InChIKeyCSRWPRHEXBUAHR-UHFFFAOYSA-N
MW289.13 g/mol
LogP3.54
Rot. Bonds2

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

2-bromo-5-(3-fluoro-4-methylphenoxy)-1,3,4-thiadiazole (PubChem CID 107169149) has the molecular formula C9H6BrFN2OS and a molecular weight of 289.13 g/mol. Its IUPAC name is 2-bromo-5-(3-fluoro-4-methylphenoxy)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-bromo-5-(3-fluoro-4-methylphenoxy)-1,3,4-thiadiazole
PubChem CID107169149
Molecular FormulaC9H6BrFN2OS
Molecular Weight289.13 g/mol
Exact Mass287.94
IUPAC Name2-bromo-5-(3-fluoro-4-methylphenoxy)-1,3,4-thiadiazole
SMILESCc1ccc(Oc2nnc(Br)s2)cc1F
InChIInChI=1S/C9H6BrFN2OS/c1-5-2-3-6(4-7(5)11)14-9-13-12-8(10)15-9/h2-4H,1H3
InChIKeyCSRWPRHEXBUAHR-UHFFFAOYSA-N
XLogP3.54
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.13
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(3-fluoro-4-methylphenoxy)-1,3,4-thiadiazole?
The IUPAC name of 2-bromo-5-(3-fluoro-4-methylphenoxy)-1,3,4-thiadiazole (CID 107169149) is 2-bromo-5-(3-fluoro-4-methylphenoxy)-1,3,4-thiadiazole.
What is the SMILES notation for 2-bromo-5-(3-fluoro-4-methylphenoxy)-1,3,4-thiadiazole?
The canonical SMILES for 2-bromo-5-(3-fluoro-4-methylphenoxy)-1,3,4-thiadiazole is Cc1ccc(Oc2nnc(Br)s2)cc1F.
What is the InChIKey of 2-bromo-5-(3-fluoro-4-methylphenoxy)-1,3,4-thiadiazole?
The InChIKey is CSRWPRHEXBUAHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrFN2OS/c1-5-2-3-6(4-7(5)11)14-9-13-12-8(10)15-9/h2-4H,1H3.
What are the key properties of 2-bromo-5-(3-fluoro-4-methylphenoxy)-1,3,4-thiadiazole?
2-bromo-5-(3-fluoro-4-methylphenoxy)-1,3,4-thiadiazole has a molecular weight of 289.13 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(3-fluoro-4-methylphenoxy)-1,3,4-thiadiazole is sourced from PubChem (CID 107169149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).