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

C8H6BrNS — CID 58817543

IUPAC6-bromo-3-methyl-1,2-benzothiazole
SMILESCc1nsc2cc(Br)ccc12
InChIInChI=1S/C8H6BrNS/c1-5-7-3-2-6(9)4-8(7)11-10-5/h2-4H,1H3
InChIKeyFFYLYYLLEGTSGQ-UHFFFAOYSA-N
MW228.11 g/mol
LogP3.37
Rot. Bonds

About 6-bromo-3-methyl-1,2-benzothiazole

6-bromo-3-methyl-1,2-benzothiazole (PubChem CID 58817543) has the molecular formula C8H6BrNS and a molecular weight of 228.11 g/mol. Its IUPAC name is 6-bromo-3-methyl-1,2-benzothiazole.

Molecular Properties

Compound Name6-bromo-3-methyl-1,2-benzothiazole
PubChem CID58817543
Molecular FormulaC8H6BrNS
Molecular Weight228.11 g/mol
Exact Mass226.94
IUPAC Name6-bromo-3-methyl-1,2-benzothiazole
SMILESCc1nsc2cc(Br)ccc12
InChIInChI=1S/C8H6BrNS/c1-5-7-3-2-6(9)4-8(7)11-10-5/h2-4H,1H3
InChIKeyFFYLYYLLEGTSGQ-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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Related Compounds

1,2-Benzisothiazole, 3-methyl-
CID 80321
6-Bromo-2,1-benzothiazole
CID 57375634
3-Bromo-2,1-benzothiazole
CID 20355315
3-(Bromomethyl)-1,2-benzothiazole
CID 10609370
6-Bromo-1,2-benzothiazole
CID 17842482
6-Bromo-3-chloro-1,2-benzothiazole
CID 57196083
5-Bromo-3-methyl-1,2-benzisothiazole
CID 821831
4-Bromo-3-methyl-5-phenylisothiazole
CID 620468
3-Ethenyl-1,2-benzothiazole
CID 12581445
4-Bromo-3-methylbenzo[d]isothiazole
CID 12609195
4-Bromo-5-methyl-3-phenyl-1,2-thiazole
CID 22087338
Ethylbenzothia zolen
CID 54078965

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-methyl-1,2-benzothiazole?
The IUPAC name of 6-bromo-3-methyl-1,2-benzothiazole (CID 58817543) is 6-bromo-3-methyl-1,2-benzothiazole.
What is the SMILES notation for 6-bromo-3-methyl-1,2-benzothiazole?
The canonical SMILES for 6-bromo-3-methyl-1,2-benzothiazole is Cc1nsc2cc(Br)ccc12.
What is the InChIKey of 6-bromo-3-methyl-1,2-benzothiazole?
The InChIKey is FFYLYYLLEGTSGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrNS/c1-5-7-3-2-6(9)4-8(7)11-10-5/h2-4H,1H3.
What are the key properties of 6-bromo-3-methyl-1,2-benzothiazole?
6-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 6-bromo-3-methyl-1,2-benzothiazole is sourced from PubChem (CID 58817543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).