6-bromobenzo[b][1,4]benzothiazepine

C13H8BrNS — CID 25029897

IUPAC6-bromobenzo[b][1,4]benzothiazepine
SMILESBrC1=Nc2ccccc2Sc2ccccc21
InChIInChI=1S/C13H8BrNS/c14-13-9-5-1-3-7-11(9)16-12-8-4-2-6-10(12)15-13/h1-8H
InChIKeyOPXMCPXEAXHVQY-UHFFFAOYSA-N
MW290.19 g/mol
LogP4.62
Rot. Bonds

About 6-bromobenzo[b][1,4]benzothiazepine

6-bromobenzo[b][1,4]benzothiazepine (PubChem CID 25029897) has the molecular formula C13H8BrNS and a molecular weight of 290.19 g/mol. Its IUPAC name is 6-bromobenzo[b][1,4]benzothiazepine.

Molecular Properties

Compound Name6-bromobenzo[b][1,4]benzothiazepine
PubChem CID25029897
Molecular FormulaC13H8BrNS
Molecular Weight290.19 g/mol
Exact Mass288.96
IUPAC Name6-bromobenzo[b][1,4]benzothiazepine
SMILESBrC1=Nc2ccccc2Sc2ccccc21
InChIInChI=1S/C13H8BrNS/c14-13-9-5-1-3-7-11(9)16-12-8-4-2-6-10(12)15-13/h1-8H
InChIKeyOPXMCPXEAXHVQY-UHFFFAOYSA-N
XLogP4.62
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.19
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-bromobenzo[b][1,4]benzothiazepine?
The IUPAC name of 6-bromobenzo[b][1,4]benzothiazepine (CID 25029897) is 6-bromobenzo[b][1,4]benzothiazepine.
What is the SMILES notation for 6-bromobenzo[b][1,4]benzothiazepine?
The canonical SMILES for 6-bromobenzo[b][1,4]benzothiazepine is BrC1=Nc2ccccc2Sc2ccccc21.
What is the InChIKey of 6-bromobenzo[b][1,4]benzothiazepine?
The InChIKey is OPXMCPXEAXHVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrNS/c14-13-9-5-1-3-7-11(9)16-12-8-4-2-6-10(12)15-13/h1-8H.
What are the key properties of 6-bromobenzo[b][1,4]benzothiazepine?
6-bromobenzo[b][1,4]benzothiazepine has a molecular weight of 290.19 g/mol, XLogP of 4.62, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromobenzo[b][1,4]benzothiazepine is sourced from PubChem (CID 25029897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).