6-bromo-3,3-dideuterio-2H-1,2-benzothiazole 1,1-dioxide

C7H6BrNO2S — CID 168795409

IUPAC6-bromo-3,3-dideuterio-2H-1,2-benzothiazole 1,1-dioxide
SMILES[2H]C1([2H])NS(=O)(=O)c2cc(Br)ccc21
InChIInChI=1S/C7H6BrNO2S/c8-6-2-1-5-4-9-12(10,11)7(5)3-6/h1-3,9H,4H2/i4D2
InChIKeyDGGJJLFEMYWPIT-APZFVMQVSA-N
MW250.11 g/mol
LogP1.24
Rot. Bonds

About 6-bromo-3,3-dideuterio-2H-1,2-benzothiazole 1,1-dioxide

6-bromo-3,3-dideuterio-2H-1,2-benzothiazole 1,1-dioxide (PubChem CID 168795409) has the molecular formula C7H6BrNO2S and a molecular weight of 250.11 g/mol. Its IUPAC name is 6-bromo-3,3-dideuterio-2H-1,2-benzothiazole 1,1-dioxide.

Molecular Properties

Compound Name6-bromo-3,3-dideuterio-2H-1,2-benzothiazole 1,1-dioxide
PubChem CID168795409
Molecular FormulaC7H6BrNO2S
Molecular Weight250.11 g/mol
Exact Mass248.94
IUPAC Name6-bromo-3,3-dideuterio-2H-1,2-benzothiazole 1,1-dioxide
SMILES[2H]C1([2H])NS(=O)(=O)c2cc(Br)ccc21
InChIInChI=1S/C7H6BrNO2S/c8-6-2-1-5-4-9-12(10,11)7(5)3-6/h1-3,9H,4H2/i4D2
InChIKeyDGGJJLFEMYWPIT-APZFVMQVSA-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 ≤ 500250.11
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3,3-dideuterio-2H-1,2-benzothiazole 1,1-dioxide?
The IUPAC name of 6-bromo-3,3-dideuterio-2H-1,2-benzothiazole 1,1-dioxide (CID 168795409) is 6-bromo-3,3-dideuterio-2H-1,2-benzothiazole 1,1-dioxide.
What is the SMILES notation for 6-bromo-3,3-dideuterio-2H-1,2-benzothiazole 1,1-dioxide?
The canonical SMILES for 6-bromo-3,3-dideuterio-2H-1,2-benzothiazole 1,1-dioxide is [2H]C1([2H])NS(=O)(=O)c2cc(Br)ccc21.
What is the InChIKey of 6-bromo-3,3-dideuterio-2H-1,2-benzothiazole 1,1-dioxide?
The InChIKey is DGGJJLFEMYWPIT-APZFVMQVSA-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/i4D2.
What are the key properties of 6-bromo-3,3-dideuterio-2H-1,2-benzothiazole 1,1-dioxide?
6-bromo-3,3-dideuterio-2H-1,2-benzothiazole 1,1-dioxide has a molecular weight of 250.11 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-3,3-dideuterio-2H-1,2-benzothiazole 1,1-dioxide is sourced from PubChem (CID 168795409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).