6-methyl-5,6-dihydrobenzo[b][1,4]benzothiazepine 11,11-dioxide

C14H13NO2S — CID 132539517

IUPAC6-methyl-5,6-dihydrobenzo[b][1,4]benzothiazepine 11,11-dioxide
SMILESCC1Nc2ccccc2S(=O)(=O)c2ccccc21
InChIInChI=1S/C14H13NO2S/c1-10-11-6-2-4-8-13(11)18(16,17)14-9-5-3-7-12(14)15-10/h2-10,15H,1H3
InChIKeyKKDHRZAQJZEEOV-UHFFFAOYSA-N
MW259.33 g/mol
LogP3.01
Rot. Bonds

About 6-methyl-5,6-dihydrobenzo[b][1,4]benzothiazepine 11,11-dioxide

6-methyl-5,6-dihydrobenzo[b][1,4]benzothiazepine 11,11-dioxide (PubChem CID 132539517) has the molecular formula C14H13NO2S and a molecular weight of 259.33 g/mol. Its IUPAC name is 6-methyl-5,6-dihydrobenzo[b][1,4]benzothiazepine 11,11-dioxide.

Molecular Properties

Compound Name6-methyl-5,6-dihydrobenzo[b][1,4]benzothiazepine 11,11-dioxide
PubChem CID132539517
Molecular FormulaC14H13NO2S
Molecular Weight259.33 g/mol
Exact Mass259.07
IUPAC Name6-methyl-5,6-dihydrobenzo[b][1,4]benzothiazepine 11,11-dioxide
SMILESCC1Nc2ccccc2S(=O)(=O)c2ccccc21
InChIInChI=1S/C14H13NO2S/c1-10-11-6-2-4-8-13(11)18(16,17)14-9-5-3-7-12(14)15-10/h2-10,15H,1H3
InChIKeyKKDHRZAQJZEEOV-UHFFFAOYSA-N
XLogP3.01
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-5,6-dihydrobenzo[b][1,4]benzothiazepine 11,11-dioxide?
The IUPAC name of 6-methyl-5,6-dihydrobenzo[b][1,4]benzothiazepine 11,11-dioxide (CID 132539517) is 6-methyl-5,6-dihydrobenzo[b][1,4]benzothiazepine 11,11-dioxide.
What is the SMILES notation for 6-methyl-5,6-dihydrobenzo[b][1,4]benzothiazepine 11,11-dioxide?
The canonical SMILES for 6-methyl-5,6-dihydrobenzo[b][1,4]benzothiazepine 11,11-dioxide is CC1Nc2ccccc2S(=O)(=O)c2ccccc21.
What is the InChIKey of 6-methyl-5,6-dihydrobenzo[b][1,4]benzothiazepine 11,11-dioxide?
The InChIKey is KKDHRZAQJZEEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2S/c1-10-11-6-2-4-8-13(11)18(16,17)14-9-5-3-7-12(14)15-10/h2-10,15H,1H3.
What are the key properties of 6-methyl-5,6-dihydrobenzo[b][1,4]benzothiazepine 11,11-dioxide?
6-methyl-5,6-dihydrobenzo[b][1,4]benzothiazepine 11,11-dioxide has a molecular weight of 259.33 g/mol, XLogP of 3.01, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5,6-dihydrobenzo[b][1,4]benzothiazepine 11,11-dioxide is sourced from PubChem (CID 132539517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).