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

C7H6BrNO2S — CID 131496921

IUPAC4-bromo-1,3-dihydro-2,1-benzothiazole 2,2-dioxide
SMILESO=S1(=O)Cc2c(Br)cccc2N1
InChIInChI=1S/C7H6BrNO2S/c8-6-2-1-3-7-5(6)4-12(10,11)9-7/h1-3,9H,4H2
InChIKeyWOJQVZAREJXLQZ-UHFFFAOYSA-N
MW248.10 g/mol
LogP1.70
Rot. Bonds

About 4-bromo-1,3-dihydro-2,1-benzothiazole 2,2-dioxide

4-bromo-1,3-dihydro-2,1-benzothiazole 2,2-dioxide (PubChem CID 131496921) has the molecular formula C7H6BrNO2S and a molecular weight of 248.10 g/mol. Its IUPAC name is 4-bromo-1,3-dihydro-2,1-benzothiazole 2,2-dioxide.

Molecular Properties

Compound Name4-bromo-1,3-dihydro-2,1-benzothiazole 2,2-dioxide
PubChem CID131496921
Molecular FormulaC7H6BrNO2S
Molecular Weight248.10 g/mol
Exact Mass246.93
IUPAC Name4-bromo-1,3-dihydro-2,1-benzothiazole 2,2-dioxide
SMILESO=S1(=O)Cc2c(Br)cccc2N1
InChIInChI=1S/C7H6BrNO2S/c8-6-2-1-3-7-5(6)4-12(10,11)9-7/h1-3,9H,4H2
InChIKeyWOJQVZAREJXLQZ-UHFFFAOYSA-N
XLogP1.70
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 ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1,3-dihydro-2,1-benzothiazole 2,2-dioxide?
The IUPAC name of 4-bromo-1,3-dihydro-2,1-benzothiazole 2,2-dioxide (CID 131496921) is 4-bromo-1,3-dihydro-2,1-benzothiazole 2,2-dioxide.
What is the SMILES notation for 4-bromo-1,3-dihydro-2,1-benzothiazole 2,2-dioxide?
The canonical SMILES for 4-bromo-1,3-dihydro-2,1-benzothiazole 2,2-dioxide is O=S1(=O)Cc2c(Br)cccc2N1.
What is the InChIKey of 4-bromo-1,3-dihydro-2,1-benzothiazole 2,2-dioxide?
The InChIKey is WOJQVZAREJXLQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrNO2S/c8-6-2-1-3-7-5(6)4-12(10,11)9-7/h1-3,9H,4H2.
What are the key properties of 4-bromo-1,3-dihydro-2,1-benzothiazole 2,2-dioxide?
4-bromo-1,3-dihydro-2,1-benzothiazole 2,2-dioxide has a molecular weight of 248.10 g/mol, XLogP of 1.70, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1,3-dihydro-2,1-benzothiazole 2,2-dioxide is sourced from PubChem (CID 131496921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).