6-chloro-8H-benzo[b][1,5]benzothiazepin-8-ylium

C13H7ClNS+ — CID 59239049

IUPAC6-chloro-8H-benzo[b][1,5]benzothiazepin-8-ylium
SMILESClC1=Nc2ccccc2SC2=C1C=[C+]C=C2
InChIInChI=1S/C13H7ClNS/c14-13-9-5-1-3-7-11(9)16-12-8-4-2-6-10(12)15-13/h2-8H/q+1
InChIKeyWYJHXONOXYZFCA-UHFFFAOYSA-N
MW244.73 g/mol
LogP4.24
Rot. Bonds

About 6-chloro-8H-benzo[b][1,5]benzothiazepin-8-ylium

6-chloro-8H-benzo[b][1,5]benzothiazepin-8-ylium (PubChem CID 59239049) has the molecular formula C13H7ClNS+ and a molecular weight of 244.73 g/mol. Its IUPAC name is 6-chloro-8H-benzo[b][1,5]benzothiazepin-8-ylium.

Molecular Properties

Compound Name6-chloro-8H-benzo[b][1,5]benzothiazepin-8-ylium
PubChem CID59239049
Molecular FormulaC13H7ClNS+
Molecular Weight244.73 g/mol
Exact Mass244.00
IUPAC Name6-chloro-8H-benzo[b][1,5]benzothiazepin-8-ylium
SMILESClC1=Nc2ccccc2SC2=C1C=[C+]C=C2
InChIInChI=1S/C13H7ClNS/c14-13-9-5-1-3-7-11(9)16-12-8-4-2-6-10(12)15-13/h2-8H/q+1
InChIKeyWYJHXONOXYZFCA-UHFFFAOYSA-N
XLogP4.24
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.73
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 6-chloro-8H-benzo[b][1,5]benzothiazepin-8-ylium 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 6-chloro-8H-benzo[b][1,5]benzothiazepin-8-ylium?
The IUPAC name of 6-chloro-8H-benzo[b][1,5]benzothiazepin-8-ylium (CID 59239049) is 6-chloro-8H-benzo[b][1,5]benzothiazepin-8-ylium.
What is the SMILES notation for 6-chloro-8H-benzo[b][1,5]benzothiazepin-8-ylium?
The canonical SMILES for 6-chloro-8H-benzo[b][1,5]benzothiazepin-8-ylium is ClC1=Nc2ccccc2SC2=C1C=[C+]C=C2.
What is the InChIKey of 6-chloro-8H-benzo[b][1,5]benzothiazepin-8-ylium?
The InChIKey is WYJHXONOXYZFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClNS/c14-13-9-5-1-3-7-11(9)16-12-8-4-2-6-10(12)15-13/h2-8H/q+1.
What are the key properties of 6-chloro-8H-benzo[b][1,5]benzothiazepin-8-ylium?
6-chloro-8H-benzo[b][1,5]benzothiazepin-8-ylium has a molecular weight of 244.73 g/mol, XLogP of 4.24, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-8H-benzo[b][1,5]benzothiazepin-8-ylium is sourced from PubChem (CID 59239049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).