benzo[b][1,4]benzothiazepine

C13H9NS — CID 2302297

IUPACbenzo[b][1,4]benzothiazepine
SMILESC1=Nc2ccccc2Sc2ccccc21
InChIInChI=1S/C13H9NS/c1-3-7-12-10(5-1)9-14-11-6-2-4-8-13(11)15-12/h1-9H
InChIKeyVKHYKHAWFZNIKB-UHFFFAOYSA-N
MW211.29 g/mol
LogP3.90
Rot. Bonds

About benzo[b][1,4]benzothiazepine

benzo[b][1,4]benzothiazepine (PubChem CID 2302297) has the molecular formula C13H9NS and a molecular weight of 211.29 g/mol. Its IUPAC name is benzo[b][1,4]benzothiazepine.

Molecular Properties

Compound Namebenzo[b][1,4]benzothiazepine
PubChem CID2302297
Molecular FormulaC13H9NS
Molecular Weight211.29 g/mol
Exact Mass211.05
IUPAC Namebenzo[b][1,4]benzothiazepine
SMILESC1=Nc2ccccc2Sc2ccccc21
InChIInChI=1S/C13H9NS/c1-3-7-12-10(5-1)9-14-11-6-2-4-8-13(11)15-12/h1-9H
InChIKeyVKHYKHAWFZNIKB-UHFFFAOYSA-N
XLogP3.90
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of benzo[b][1,4]benzothiazepine?
The IUPAC name of benzo[b][1,4]benzothiazepine (CID 2302297) is benzo[b][1,4]benzothiazepine.
What is the SMILES notation for benzo[b][1,4]benzothiazepine?
The canonical SMILES for benzo[b][1,4]benzothiazepine is C1=Nc2ccccc2Sc2ccccc21.
What is the InChIKey of benzo[b][1,4]benzothiazepine?
The InChIKey is VKHYKHAWFZNIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NS/c1-3-7-12-10(5-1)9-14-11-6-2-4-8-13(11)15-12/h1-9H.
What are the key properties of benzo[b][1,4]benzothiazepine?
benzo[b][1,4]benzothiazepine has a molecular weight of 211.29 g/mol, XLogP of 3.90, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzo[b][1,4]benzothiazepine is sourced from PubChem (CID 2302297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).