6-bromo-2,3-dihydro-1,2-benzothiazole 1,1-dioxide

C7H6BrNO2S — CID 89471989

IUPAC6-bromo-2,3-dihydro-1,2-benzothiazole 1,1-dioxide
SMILESO=S1(=O)NCc2ccc(Br)cc21
InChIInChI=1S/C7H6BrNO2S/c8-6-2-1-5-4-9-12(10,11)7(5)3-6/h1-3,9H,4H2
InChIKeyDGGJJLFEMYWPIT-UHFFFAOYSA-N
MW248.10 g/mol
LogP1.24
Rot. Bonds

About 6-bromo-2,3-dihydro-1,2-benzothiazole 1,1-dioxide

6-bromo-2,3-dihydro-1,2-benzothiazole 1,1-dioxide (PubChem CID 89471989) has the molecular formula C7H6BrNO2S and a molecular weight of 248.10 g/mol. Its IUPAC name is 6-bromo-2,3-dihydro-1,2-benzothiazole 1,1-dioxide.

Molecular Properties

Compound Name6-bromo-2,3-dihydro-1,2-benzothiazole 1,1-dioxide
PubChem CID89471989
Molecular FormulaC7H6BrNO2S
Molecular Weight248.10 g/mol
Exact Mass246.93
IUPAC Name6-bromo-2,3-dihydro-1,2-benzothiazole 1,1-dioxide
SMILESO=S1(=O)NCc2ccc(Br)cc21
InChIInChI=1S/C7H6BrNO2S/c8-6-2-1-5-4-9-12(10,11)7(5)3-6/h1-3,9H,4H2
InChIKeyDGGJJLFEMYWPIT-UHFFFAOYSA-N
XLogP1.24
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.10
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 6-bromo-2,3-dihydro-1,2-benzothiazole 1,1-dioxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2,3-dihydro-1,2-benzothiazole 1,1-dioxide?
The IUPAC name of 6-bromo-2,3-dihydro-1,2-benzothiazole 1,1-dioxide (CID 89471989) is 6-bromo-2,3-dihydro-1,2-benzothiazole 1,1-dioxide.
What is the SMILES notation for 6-bromo-2,3-dihydro-1,2-benzothiazole 1,1-dioxide?
The canonical SMILES for 6-bromo-2,3-dihydro-1,2-benzothiazole 1,1-dioxide is O=S1(=O)NCc2ccc(Br)cc21.
What is the InChIKey of 6-bromo-2,3-dihydro-1,2-benzothiazole 1,1-dioxide?
The InChIKey is DGGJJLFEMYWPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrNO2S/c8-6-2-1-5-4-9-12(10,11)7(5)3-6/h1-3,9H,4H2.
What are the key properties of 6-bromo-2,3-dihydro-1,2-benzothiazole 1,1-dioxide?
6-bromo-2,3-dihydro-1,2-benzothiazole 1,1-dioxide has a molecular weight of 248.10 g/mol, XLogP of 1.24, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2,3-dihydro-1,2-benzothiazole 1,1-dioxide is sourced from PubChem (CID 89471989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).