3-(3-bromo-1-benzothiophen-2-yl)-5,6-dihydro-1,4,2-oxathiazine 4-oxide

C11H8BrNO2S2 — CID 56839090

IUPAC3-(3-bromo-1-benzothiophen-2-yl)-5,6-dihydro-1,4,2-oxathiazine 4-oxide
SMILESO=S1CCON=C1c1sc2ccccc2c1Br
InChIInChI=1S/C11H8BrNO2S2/c12-9-7-3-1-2-4-8(7)16-10(9)11-13-15-5-6-17(11)14/h1-4H,5-6H2
InChIKeySTFXHBUBVQMGOK-UHFFFAOYSA-N
MW330.23 g/mol
LogP3.10
Rot. Bonds1

About 3-(3-bromo-1-benzothiophen-2-yl)-5,6-dihydro-1,4,2-oxathiazine 4-oxide

3-(3-bromo-1-benzothiophen-2-yl)-5,6-dihydro-1,4,2-oxathiazine 4-oxide (PubChem CID 56839090) has the molecular formula C11H8BrNO2S2 and a molecular weight of 330.23 g/mol. Its IUPAC name is 3-(3-bromo-1-benzothiophen-2-yl)-5,6-dihydro-1,4,2-oxathiazine 4-oxide.

Molecular Properties

Compound Name3-(3-bromo-1-benzothiophen-2-yl)-5,6-dihydro-1,4,2-oxathiazine 4-oxide
PubChem CID56839090
Molecular FormulaC11H8BrNO2S2
Molecular Weight330.23 g/mol
Exact Mass328.92
IUPAC Name3-(3-bromo-1-benzothiophen-2-yl)-5,6-dihydro-1,4,2-oxathiazine 4-oxide
SMILESO=S1CCON=C1c1sc2ccccc2c1Br
InChIInChI=1S/C11H8BrNO2S2/c12-9-7-3-1-2-4-8(7)16-10(9)11-13-15-5-6-17(11)14/h1-4H,5-6H2
InChIKeySTFXHBUBVQMGOK-UHFFFAOYSA-N
XLogP3.10
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.23
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(3-bromo-1-benzothiophen-2-yl)-5,6-dihydro-1,4,2-oxathiazine 4-oxide 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 3-(3-bromo-1-benzothiophen-2-yl)-5,6-dihydro-1,4,2-oxathiazine 4-oxide?
The IUPAC name of 3-(3-bromo-1-benzothiophen-2-yl)-5,6-dihydro-1,4,2-oxathiazine 4-oxide (CID 56839090) is 3-(3-bromo-1-benzothiophen-2-yl)-5,6-dihydro-1,4,2-oxathiazine 4-oxide.
What is the SMILES notation for 3-(3-bromo-1-benzothiophen-2-yl)-5,6-dihydro-1,4,2-oxathiazine 4-oxide?
The canonical SMILES for 3-(3-bromo-1-benzothiophen-2-yl)-5,6-dihydro-1,4,2-oxathiazine 4-oxide is O=S1CCON=C1c1sc2ccccc2c1Br.
What is the InChIKey of 3-(3-bromo-1-benzothiophen-2-yl)-5,6-dihydro-1,4,2-oxathiazine 4-oxide?
The InChIKey is STFXHBUBVQMGOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrNO2S2/c12-9-7-3-1-2-4-8(7)16-10(9)11-13-15-5-6-17(11)14/h1-4H,5-6H2.
What are the key properties of 3-(3-bromo-1-benzothiophen-2-yl)-5,6-dihydro-1,4,2-oxathiazine 4-oxide?
3-(3-bromo-1-benzothiophen-2-yl)-5,6-dihydro-1,4,2-oxathiazine 4-oxide has a molecular weight of 330.23 g/mol, XLogP of 3.10, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-1-benzothiophen-2-yl)-5,6-dihydro-1,4,2-oxathiazine 4-oxide is sourced from PubChem (CID 56839090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).