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

C13H8BrNS — CID 19591918

IUPAC2-bromobenzo[b][1,4]benzothiazepine
SMILESBrc1ccc2c(c1)Sc1ccccc1C=N2
InChIInChI=1S/C13H8BrNS/c14-10-5-6-11-13(7-10)16-12-4-2-1-3-9(12)8-15-11/h1-8H
InChIKeyYYPPCBPDHVDRJX-UHFFFAOYSA-N
MW290.19 g/mol
LogP4.66
Rot. Bonds

About 2-bromobenzo[b][1,4]benzothiazepine

2-bromobenzo[b][1,4]benzothiazepine (PubChem CID 19591918) has the molecular formula C13H8BrNS and a molecular weight of 290.19 g/mol. Its IUPAC name is 2-bromobenzo[b][1,4]benzothiazepine.

Molecular Properties

Compound Name2-bromobenzo[b][1,4]benzothiazepine
PubChem CID19591918
Molecular FormulaC13H8BrNS
Molecular Weight290.19 g/mol
Exact Mass288.96
IUPAC Name2-bromobenzo[b][1,4]benzothiazepine
SMILESBrc1ccc2c(c1)Sc1ccccc1C=N2
InChIInChI=1S/C13H8BrNS/c14-10-5-6-11-13(7-10)16-12-4-2-1-3-9(12)8-15-11/h1-8H
InChIKeyYYPPCBPDHVDRJX-UHFFFAOYSA-N
XLogP4.66
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 ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-bromobenzo[b][1,4]benzothiazepine?
The IUPAC name of 2-bromobenzo[b][1,4]benzothiazepine (CID 19591918) is 2-bromobenzo[b][1,4]benzothiazepine.
What is the SMILES notation for 2-bromobenzo[b][1,4]benzothiazepine?
The canonical SMILES for 2-bromobenzo[b][1,4]benzothiazepine is Brc1ccc2c(c1)Sc1ccccc1C=N2.
What is the InChIKey of 2-bromobenzo[b][1,4]benzothiazepine?
The InChIKey is YYPPCBPDHVDRJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrNS/c14-10-5-6-11-13(7-10)16-12-4-2-1-3-9(12)8-15-11/h1-8H.
What are the key properties of 2-bromobenzo[b][1,4]benzothiazepine?
2-bromobenzo[b][1,4]benzothiazepine has a molecular weight of 290.19 g/mol, XLogP of 4.66, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromobenzo[b][1,4]benzothiazepine is sourced from PubChem (CID 19591918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).