6-chloro-4a,11a-dihydrobenzo[b][1,4]benzothiazepine

C13H10ClNS — CID 70858452

IUPAC6-chloro-4a,11a-dihydrobenzo[b][1,4]benzothiazepine
SMILESClC1=NC2C=CC=CC2Sc2ccccc21
InChIInChI=1S/C13H10ClNS/c14-13-9-5-1-3-7-11(9)16-12-8-4-2-6-10(12)15-13/h1-8,10,12H
InChIKeyBSMPHUKTISQYAK-UHFFFAOYSA-N
MW247.75 g/mol
LogP3.64
Rot. Bonds

About 6-chloro-4a,11a-dihydrobenzo[b][1,4]benzothiazepine

6-chloro-4a,11a-dihydrobenzo[b][1,4]benzothiazepine (PubChem CID 70858452) has the molecular formula C13H10ClNS and a molecular weight of 247.75 g/mol. Its IUPAC name is 6-chloro-4a,11a-dihydrobenzo[b][1,4]benzothiazepine.

Molecular Properties

Compound Name6-chloro-4a,11a-dihydrobenzo[b][1,4]benzothiazepine
PubChem CID70858452
Molecular FormulaC13H10ClNS
Molecular Weight247.75 g/mol
Exact Mass247.02
IUPAC Name6-chloro-4a,11a-dihydrobenzo[b][1,4]benzothiazepine
SMILESClC1=NC2C=CC=CC2Sc2ccccc21
InChIInChI=1S/C13H10ClNS/c14-13-9-5-1-3-7-11(9)16-12-8-4-2-6-10(12)15-13/h1-8,10,12H
InChIKeyBSMPHUKTISQYAK-UHFFFAOYSA-N
XLogP3.64
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.75
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4a,11a-dihydrobenzo[b][1,4]benzothiazepine?
The IUPAC name of 6-chloro-4a,11a-dihydrobenzo[b][1,4]benzothiazepine (CID 70858452) is 6-chloro-4a,11a-dihydrobenzo[b][1,4]benzothiazepine.
What is the SMILES notation for 6-chloro-4a,11a-dihydrobenzo[b][1,4]benzothiazepine?
The canonical SMILES for 6-chloro-4a,11a-dihydrobenzo[b][1,4]benzothiazepine is ClC1=NC2C=CC=CC2Sc2ccccc21.
What is the InChIKey of 6-chloro-4a,11a-dihydrobenzo[b][1,4]benzothiazepine?
The InChIKey is BSMPHUKTISQYAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClNS/c14-13-9-5-1-3-7-11(9)16-12-8-4-2-6-10(12)15-13/h1-8,10,12H.
What are the key properties of 6-chloro-4a,11a-dihydrobenzo[b][1,4]benzothiazepine?
6-chloro-4a,11a-dihydrobenzo[b][1,4]benzothiazepine has a molecular weight of 247.75 g/mol, XLogP of 3.64, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4a,11a-dihydrobenzo[b][1,4]benzothiazepine is sourced from PubChem (CID 70858452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).