5-bromo-3-methyl-1,2-benzothiazole

C8H6BrNS — CID 821831

IUPAC5-bromo-3-methyl-1,2-benzothiazole
SMILESCc1nsc2ccc(Br)cc12
InChIInChI=1S/C8H6BrNS/c1-5-7-4-6(9)2-3-8(7)11-10-5/h2-4H,1H3
InChIKeyFBFJWKGJYZIEJK-UHFFFAOYSA-N
MW228.11 g/mol
LogP3.37
Rot. Bonds

About 5-bromo-3-methyl-1,2-benzothiazole

5-bromo-3-methyl-1,2-benzothiazole (PubChem CID 821831) has the molecular formula C8H6BrNS and a molecular weight of 228.11 g/mol. Its IUPAC name is 5-bromo-3-methyl-1,2-benzothiazole.

Molecular Properties

Compound Name5-bromo-3-methyl-1,2-benzothiazole
PubChem CID821831
Molecular FormulaC8H6BrNS
Molecular Weight228.11 g/mol
Exact Mass226.94
IUPAC Name5-bromo-3-methyl-1,2-benzothiazole
SMILESCc1nsc2ccc(Br)cc12
InChIInChI=1S/C8H6BrNS/c1-5-7-4-6(9)2-3-8(7)11-10-5/h2-4H,1H3
InChIKeyFBFJWKGJYZIEJK-UHFFFAOYSA-N
XLogP3.37
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.11
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-methyl-1,2-benzothiazole?
The IUPAC name of 5-bromo-3-methyl-1,2-benzothiazole (CID 821831) is 5-bromo-3-methyl-1,2-benzothiazole.
What is the SMILES notation for 5-bromo-3-methyl-1,2-benzothiazole?
The canonical SMILES for 5-bromo-3-methyl-1,2-benzothiazole is Cc1nsc2ccc(Br)cc12.
What is the InChIKey of 5-bromo-3-methyl-1,2-benzothiazole?
The InChIKey is FBFJWKGJYZIEJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrNS/c1-5-7-4-6(9)2-3-8(7)11-10-5/h2-4H,1H3.
What are the key properties of 5-bromo-3-methyl-1,2-benzothiazole?
5-bromo-3-methyl-1,2-benzothiazole has a molecular weight of 228.11 g/mol, XLogP of 3.37, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-methyl-1,2-benzothiazole is sourced from PubChem (CID 821831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).