6-bromo-1,1-dioxo-1,2-benzothiazol-3-one

C14H8Br2N2O6S2 — CID 160835942

IUPAC6-bromo-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C1NS(=O)(=O)c2cc(Br)ccc21.O=C1NS(=O)(=O)c2cc(Br)ccc21
InChIInChI=1S/2C7H4BrNO3S/c2*8-4-1-2-5-6(3-4)13(11,12)9-7(5)10/h2*1-3H,(H,9,10)
InChIKeySHKJIKSPAFBDBJ-UHFFFAOYSA-N
MW524.17 g/mol
LogP1.76
Rot. Bonds

About 6-bromo-1,1-dioxo-1,2-benzothiazol-3-one

6-bromo-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 160835942) has the molecular formula C14H8Br2N2O6S2 and a molecular weight of 524.17 g/mol. Its IUPAC name is 6-bromo-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name6-bromo-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID160835942
Molecular FormulaC14H8Br2N2O6S2
Molecular Weight524.17 g/mol
Exact Mass521.82
IUPAC Name6-bromo-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C1NS(=O)(=O)c2cc(Br)ccc21.O=C1NS(=O)(=O)c2cc(Br)ccc21
InChIInChI=1S/2C7H4BrNO3S/c2*8-4-1-2-5-6(3-4)13(11,12)9-7(5)10/h2*1-3H,(H,9,10)
InChIKeySHKJIKSPAFBDBJ-UHFFFAOYSA-N
XLogP1.76
TPSA126.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.17
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-bromo-1,1-dioxo-1,2-benzothiazol-3-one;1,1-dioxo-6-phenyl-1,2-benzothiazol-3-one
CID 158299944
6-fluoro-1,1-dioxo-1,2-benzothiazol-3-one
CID 23331601
methyl 1,1,3-trioxo-1,2-benzothiazole-6-carboxylate
CID 5062203
1,2-Benzothiazol-3(2H)-one 1,1-dioxide disodium salt
CID 69118459
1,1-dioxo-1,2-benzothiazol-3-one;hydron
CID 135264124
1,1-dioxo-1,2-benzothiazol-3-one;iron
CID 175330188
copper(1+);1,1-dioxo-1,2-benzothiazol-3-one
CID 23615957
1,1-dioxo-1,2-benzothiazol-3-one;hydrate
CID 66978509
6-(2-methylpropanoyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 137413322
1,1-dioxo-1,2-benzothiazol-3-one;iron;zinc
CID 175249806
pentacosasodium;1,1-dioxo-1,2-benzothiazol-3-one;hydride
CID 173439945
tris(1,1-dioxo-1,2-benzothiazol-3-one);iron;hydrate
CID 66878202

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 6-bromo-1,1-dioxo-1,2-benzothiazol-3-one (CID 160835942) is 6-bromo-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 6-bromo-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 6-bromo-1,1-dioxo-1,2-benzothiazol-3-one is O=C1NS(=O)(=O)c2cc(Br)ccc21.O=C1NS(=O)(=O)c2cc(Br)ccc21.
What is the InChIKey of 6-bromo-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is SHKJIKSPAFBDBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H4BrNO3S/c2*8-4-1-2-5-6(3-4)13(11,12)9-7(5)10/h2*1-3H,(H,9,10).
What are the key properties of 6-bromo-1,1-dioxo-1,2-benzothiazol-3-one?
6-bromo-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 524.17 g/mol, XLogP of 1.76, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 160835942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).