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

C12H13BrN2OS — CID 64623856

IUPAC2-bromo-5-(5-methyl-2-propan-2-ylphenoxy)-1,3,4-thiadiazole
SMILESCc1ccc(C(C)C)c(Oc2nnc(Br)s2)c1
InChIInChI=1S/C12H13BrN2OS/c1-7(2)9-5-4-8(3)6-10(9)16-12-15-14-11(13)17-12/h4-7H,1-3H3
InChIKeyCEOQJEICWHNHSF-UHFFFAOYSA-N
MW313.22 g/mol
LogP4.52
Rot. Bonds3

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

2-bromo-5-(5-methyl-2-propan-2-ylphenoxy)-1,3,4-thiadiazole (PubChem CID 64623856) has the molecular formula C12H13BrN2OS and a molecular weight of 313.22 g/mol. Its IUPAC name is 2-bromo-5-(5-methyl-2-propan-2-ylphenoxy)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-bromo-5-(5-methyl-2-propan-2-ylphenoxy)-1,3,4-thiadiazole
PubChem CID64623856
Molecular FormulaC12H13BrN2OS
Molecular Weight313.22 g/mol
Exact Mass311.99
IUPAC Name2-bromo-5-(5-methyl-2-propan-2-ylphenoxy)-1,3,4-thiadiazole
SMILESCc1ccc(C(C)C)c(Oc2nnc(Br)s2)c1
InChIInChI=1S/C12H13BrN2OS/c1-7(2)9-5-4-8(3)6-10(9)16-12-15-14-11(13)17-12/h4-7H,1-3H3
InChIKeyCEOQJEICWHNHSF-UHFFFAOYSA-N
XLogP4.52
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.22
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-((5-Bromo-1,3,4-thiadiazol-2-yl)oxy)benzonitrile
CID 64625267
2-Bromo-5-[2-(trifluoromethyl)phenoxy]-1,3,4-thiadiazole
CID 64622391
2-Bromo-5-[3-(trifluoromethyl)phenoxy]-1,3,4-thiadiazole
CID 64622605
2-Bromo-5-(2-fluoro-5-methylphenoxy)-1,3,4-thiadiazole
CID 64854437
2-Bromo-5-(4-fluoro-3-methylphenoxy)-1,3,4-thiadiazole
CID 81737189
2-Bromo-5-(4-fluoro-2-methylphenoxy)-1,3,4-thiadiazole
CID 81782044
2-Bromo-5-(5-fluoro-2-methylphenoxy)-1,3,4-thiadiazole
CID 102981486
2-Bromo-5-(2-fluoro-3-methylphenoxy)-1,3,4-thiadiazole
CID 107657912
2-Bromo-5-[4-fluoro-3-(trifluoromethyl)phenoxy]-1,3,4-thiadiazole
CID 113731616
2-[4-(2-Deuteriopropan-2-yl)phenoxy]-1,3,4-thiadiazole
CID 175849361
2-Bromo-5-(2-tert-butyl-4-methoxyphenoxy)-1,3,4-thiadiazole
CID 64622393
2-Bromo-5-(2-propan-2-ylphenoxy)-1,3,4-thiadiazole
CID 64622394

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(5-methyl-2-propan-2-ylphenoxy)-1,3,4-thiadiazole?
The IUPAC name of 2-bromo-5-(5-methyl-2-propan-2-ylphenoxy)-1,3,4-thiadiazole (CID 64623856) is 2-bromo-5-(5-methyl-2-propan-2-ylphenoxy)-1,3,4-thiadiazole.
What is the SMILES notation for 2-bromo-5-(5-methyl-2-propan-2-ylphenoxy)-1,3,4-thiadiazole?
The canonical SMILES for 2-bromo-5-(5-methyl-2-propan-2-ylphenoxy)-1,3,4-thiadiazole is Cc1ccc(C(C)C)c(Oc2nnc(Br)s2)c1.
What is the InChIKey of 2-bromo-5-(5-methyl-2-propan-2-ylphenoxy)-1,3,4-thiadiazole?
The InChIKey is CEOQJEICWHNHSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2OS/c1-7(2)9-5-4-8(3)6-10(9)16-12-15-14-11(13)17-12/h4-7H,1-3H3.
What are the key properties of 2-bromo-5-(5-methyl-2-propan-2-ylphenoxy)-1,3,4-thiadiazole?
2-bromo-5-(5-methyl-2-propan-2-ylphenoxy)-1,3,4-thiadiazole has a molecular weight of 313.22 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(5-methyl-2-propan-2-ylphenoxy)-1,3,4-thiadiazole is sourced from PubChem (CID 64623856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).