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

C9H7BrN2OS — CID 64624688

IUPAC2-bromo-5-(3-methylphenoxy)-1,3,4-thiadiazole
SMILESCc1cccc(Oc2nnc(Br)s2)c1
InChIInChI=1S/C9H7BrN2OS/c1-6-3-2-4-7(5-6)13-9-12-11-8(10)14-9/h2-5H,1H3
InChIKeyCAEFYNYJYTYUOF-UHFFFAOYSA-N
MW271.14 g/mol
LogP3.40
Rot. Bonds2

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

2-bromo-5-(3-methylphenoxy)-1,3,4-thiadiazole (PubChem CID 64624688) has the molecular formula C9H7BrN2OS and a molecular weight of 271.14 g/mol. Its IUPAC name is 2-bromo-5-(3-methylphenoxy)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-bromo-5-(3-methylphenoxy)-1,3,4-thiadiazole
PubChem CID64624688
Molecular FormulaC9H7BrN2OS
Molecular Weight271.14 g/mol
Exact Mass269.95
IUPAC Name2-bromo-5-(3-methylphenoxy)-1,3,4-thiadiazole
SMILESCc1cccc(Oc2nnc(Br)s2)c1
InChIInChI=1S/C9H7BrN2OS/c1-6-3-2-4-7(5-6)13-9-12-11-8(10)14-9/h2-5H,1H3
InChIKeyCAEFYNYJYTYUOF-UHFFFAOYSA-N
XLogP3.40
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.14
LogP ≤ 53.40
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-methylphenoxy)-1,3,4-thiadiazole?
The IUPAC name of 2-bromo-5-(3-methylphenoxy)-1,3,4-thiadiazole (CID 64624688) is 2-bromo-5-(3-methylphenoxy)-1,3,4-thiadiazole.
What is the SMILES notation for 2-bromo-5-(3-methylphenoxy)-1,3,4-thiadiazole?
The canonical SMILES for 2-bromo-5-(3-methylphenoxy)-1,3,4-thiadiazole is Cc1cccc(Oc2nnc(Br)s2)c1.
What is the InChIKey of 2-bromo-5-(3-methylphenoxy)-1,3,4-thiadiazole?
The InChIKey is CAEFYNYJYTYUOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN2OS/c1-6-3-2-4-7(5-6)13-9-12-11-8(10)14-9/h2-5H,1H3.
What are the key properties of 2-bromo-5-(3-methylphenoxy)-1,3,4-thiadiazole?
2-bromo-5-(3-methylphenoxy)-1,3,4-thiadiazole has a molecular weight of 271.14 g/mol, XLogP of 3.40, 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-methylphenoxy)-1,3,4-thiadiazole is sourced from PubChem (CID 64624688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).