2-bromo-5-(2-butan-2-ylphenoxy)-1,3,4-thiadiazole

C12H13BrN2OS — CID 64622395

IUPAC2-bromo-5-(2-butan-2-ylphenoxy)-1,3,4-thiadiazole
SMILESCCC(C)c1ccccc1Oc1nnc(Br)s1
InChIInChI=1S/C12H13BrN2OS/c1-3-8(2)9-6-4-5-7-10(9)16-12-15-14-11(13)17-12/h4-8H,3H2,1-2H3
InChIKeyXKAWOHXSRWNCTG-UHFFFAOYSA-N
MW313.22 g/mol
LogP4.61
Rot. Bonds4

About 2-bromo-5-(2-butan-2-ylphenoxy)-1,3,4-thiadiazole

2-bromo-5-(2-butan-2-ylphenoxy)-1,3,4-thiadiazole (PubChem CID 64622395) has the molecular formula C12H13BrN2OS and a molecular weight of 313.22 g/mol. Its IUPAC name is 2-bromo-5-(2-butan-2-ylphenoxy)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-bromo-5-(2-butan-2-ylphenoxy)-1,3,4-thiadiazole
PubChem CID64622395
Molecular FormulaC12H13BrN2OS
Molecular Weight313.22 g/mol
Exact Mass311.99
IUPAC Name2-bromo-5-(2-butan-2-ylphenoxy)-1,3,4-thiadiazole
SMILESCCC(C)c1ccccc1Oc1nnc(Br)s1
InChIInChI=1S/C12H13BrN2OS/c1-3-8(2)9-6-4-5-7-10(9)16-12-15-14-11(13)17-12/h4-8H,3H2,1-2H3
InChIKeyXKAWOHXSRWNCTG-UHFFFAOYSA-N
XLogP4.61
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.22
LogP ≤ 54.61
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-butan-2-ylphenoxy)-1,3,4-thiadiazole?
The IUPAC name of 2-bromo-5-(2-butan-2-ylphenoxy)-1,3,4-thiadiazole (CID 64622395) is 2-bromo-5-(2-butan-2-ylphenoxy)-1,3,4-thiadiazole.
What is the SMILES notation for 2-bromo-5-(2-butan-2-ylphenoxy)-1,3,4-thiadiazole?
The canonical SMILES for 2-bromo-5-(2-butan-2-ylphenoxy)-1,3,4-thiadiazole is CCC(C)c1ccccc1Oc1nnc(Br)s1.
What is the InChIKey of 2-bromo-5-(2-butan-2-ylphenoxy)-1,3,4-thiadiazole?
The InChIKey is XKAWOHXSRWNCTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2OS/c1-3-8(2)9-6-4-5-7-10(9)16-12-15-14-11(13)17-12/h4-8H,3H2,1-2H3.
What are the key properties of 2-bromo-5-(2-butan-2-ylphenoxy)-1,3,4-thiadiazole?
2-bromo-5-(2-butan-2-ylphenoxy)-1,3,4-thiadiazole has a molecular weight of 313.22 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(2-butan-2-ylphenoxy)-1,3,4-thiadiazole is sourced from PubChem (CID 64622395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).