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

C7H6BrNO2S — CID 70654953

IUPAC5-bromo-2,3-dihydro-1,2-benzothiazole 1,1-dioxide
SMILESO=S1(=O)NCc2cc(Br)ccc21
InChIInChI=1S/C7H6BrNO2S/c8-6-1-2-7-5(3-6)4-9-12(7,10)11/h1-3,9H,4H2
InChIKeyDRTPDJJQGWIEFA-UHFFFAOYSA-N
MW248.10 g/mol
LogP1.24
Rot. Bonds

About 5-bromo-2,3-dihydro-1,2-benzothiazole 1,1-dioxide

5-bromo-2,3-dihydro-1,2-benzothiazole 1,1-dioxide (PubChem CID 70654953) has the molecular formula C7H6BrNO2S and a molecular weight of 248.10 g/mol. Its IUPAC name is 5-bromo-2,3-dihydro-1,2-benzothiazole 1,1-dioxide.

Molecular Properties

Compound Name5-bromo-2,3-dihydro-1,2-benzothiazole 1,1-dioxide
PubChem CID70654953
Molecular FormulaC7H6BrNO2S
Molecular Weight248.10 g/mol
Exact Mass246.93
IUPAC Name5-bromo-2,3-dihydro-1,2-benzothiazole 1,1-dioxide
SMILESO=S1(=O)NCc2cc(Br)ccc21
InChIInChI=1S/C7H6BrNO2S/c8-6-1-2-7-5(3-6)4-9-12(7,10)11/h1-3,9H,4H2
InChIKeyDRTPDJJQGWIEFA-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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2,3-dihydro-1,2-benzothiazole 1,1-dioxide?
The IUPAC name of 5-bromo-2,3-dihydro-1,2-benzothiazole 1,1-dioxide (CID 70654953) is 5-bromo-2,3-dihydro-1,2-benzothiazole 1,1-dioxide.
What is the SMILES notation for 5-bromo-2,3-dihydro-1,2-benzothiazole 1,1-dioxide?
The canonical SMILES for 5-bromo-2,3-dihydro-1,2-benzothiazole 1,1-dioxide is O=S1(=O)NCc2cc(Br)ccc21.
What is the InChIKey of 5-bromo-2,3-dihydro-1,2-benzothiazole 1,1-dioxide?
The InChIKey is DRTPDJJQGWIEFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrNO2S/c8-6-1-2-7-5(3-6)4-9-12(7,10)11/h1-3,9H,4H2.
What are the key properties of 5-bromo-2,3-dihydro-1,2-benzothiazole 1,1-dioxide?
5-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 5-bromo-2,3-dihydro-1,2-benzothiazole 1,1-dioxide is sourced from PubChem (CID 70654953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).