6,6a-dihydrobenzo[c][1,2]benzothiazepine 5,5-dioxide

C13H11NO2S — CID 70981162

IUPAC6,6a-dihydrobenzo[c][1,2]benzothiazepine 5,5-dioxide
SMILESO=S1(=O)NC2C=CC=CC2=Cc2ccccc21
InChIInChI=1S/C13H11NO2S/c15-17(16)13-8-4-2-6-11(13)9-10-5-1-3-7-12(10)14-17/h1-9,12,14H
InChIKeyDMWRHPIUTZBELE-UHFFFAOYSA-N
MW245.30 g/mol
LogP1.86
Rot. Bonds

About 6,6a-dihydrobenzo[c][1,2]benzothiazepine 5,5-dioxide

6,6a-dihydrobenzo[c][1,2]benzothiazepine 5,5-dioxide (PubChem CID 70981162) has the molecular formula C13H11NO2S and a molecular weight of 245.30 g/mol. Its IUPAC name is 6,6a-dihydrobenzo[c][1,2]benzothiazepine 5,5-dioxide.

Molecular Properties

Compound Name6,6a-dihydrobenzo[c][1,2]benzothiazepine 5,5-dioxide
PubChem CID70981162
Molecular FormulaC13H11NO2S
Molecular Weight245.30 g/mol
Exact Mass245.05
IUPAC Name6,6a-dihydrobenzo[c][1,2]benzothiazepine 5,5-dioxide
SMILESO=S1(=O)NC2C=CC=CC2=Cc2ccccc21
InChIInChI=1S/C13H11NO2S/c15-17(16)13-8-4-2-6-11(13)9-10-5-1-3-7-12(10)14-17/h1-9,12,14H
InChIKeyDMWRHPIUTZBELE-UHFFFAOYSA-N
XLogP1.86
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6,6a-dihydrobenzo[c][1,2]benzothiazepine 5,5-dioxide?
The IUPAC name of 6,6a-dihydrobenzo[c][1,2]benzothiazepine 5,5-dioxide (CID 70981162) is 6,6a-dihydrobenzo[c][1,2]benzothiazepine 5,5-dioxide.
What is the SMILES notation for 6,6a-dihydrobenzo[c][1,2]benzothiazepine 5,5-dioxide?
The canonical SMILES for 6,6a-dihydrobenzo[c][1,2]benzothiazepine 5,5-dioxide is O=S1(=O)NC2C=CC=CC2=Cc2ccccc21.
What is the InChIKey of 6,6a-dihydrobenzo[c][1,2]benzothiazepine 5,5-dioxide?
The InChIKey is DMWRHPIUTZBELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO2S/c15-17(16)13-8-4-2-6-11(13)9-10-5-1-3-7-12(10)14-17/h1-9,12,14H.
What are the key properties of 6,6a-dihydrobenzo[c][1,2]benzothiazepine 5,5-dioxide?
6,6a-dihydrobenzo[c][1,2]benzothiazepine 5,5-dioxide has a molecular weight of 245.30 g/mol, XLogP of 1.86, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6a-dihydrobenzo[c][1,2]benzothiazepine 5,5-dioxide is sourced from PubChem (CID 70981162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).