4-bromo-3-methyl-1,2-benzothiazol-5-ol

C8H6BrNOS — CID 7784185

IUPAC4-bromo-3-methyl-1,2-benzothiazol-5-ol
SMILESCc1nsc2ccc(O)c(Br)c12
InChIInChI=1S/C8H6BrNOS/c1-4-7-6(12-10-4)3-2-5(11)8(7)9/h2-3,11H,1H3
InChIKeyDVWHEKKUUHYCAH-UHFFFAOYSA-N
MW244.11 g/mol
LogP3.07
Rot. Bonds

About 4-bromo-3-methyl-1,2-benzothiazol-5-ol

4-bromo-3-methyl-1,2-benzothiazol-5-ol (PubChem CID 7784185) has the molecular formula C8H6BrNOS and a molecular weight of 244.11 g/mol. Its IUPAC name is 4-bromo-3-methyl-1,2-benzothiazol-5-ol.

Molecular Properties

Compound Name4-bromo-3-methyl-1,2-benzothiazol-5-ol
PubChem CID7784185
Molecular FormulaC8H6BrNOS
Molecular Weight244.11 g/mol
Exact Mass242.94
IUPAC Name4-bromo-3-methyl-1,2-benzothiazol-5-ol
SMILESCc1nsc2ccc(O)c(Br)c12
InChIInChI=1S/C8H6BrNOS/c1-4-7-6(12-10-4)3-2-5(11)8(7)9/h2-3,11H,1H3
InChIKeyDVWHEKKUUHYCAH-UHFFFAOYSA-N
XLogP3.07
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.11
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-methyl-1,2-benzothiazol-5-ol?
The IUPAC name of 4-bromo-3-methyl-1,2-benzothiazol-5-ol (CID 7784185) is 4-bromo-3-methyl-1,2-benzothiazol-5-ol.
What is the SMILES notation for 4-bromo-3-methyl-1,2-benzothiazol-5-ol?
The canonical SMILES for 4-bromo-3-methyl-1,2-benzothiazol-5-ol is Cc1nsc2ccc(O)c(Br)c12.
What is the InChIKey of 4-bromo-3-methyl-1,2-benzothiazol-5-ol?
The InChIKey is DVWHEKKUUHYCAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrNOS/c1-4-7-6(12-10-4)3-2-5(11)8(7)9/h2-3,11H,1H3.
What are the key properties of 4-bromo-3-methyl-1,2-benzothiazol-5-ol?
4-bromo-3-methyl-1,2-benzothiazol-5-ol has a molecular weight of 244.11 g/mol, XLogP of 3.07, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-methyl-1,2-benzothiazol-5-ol is sourced from PubChem (CID 7784185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).