6-methylbenzo[b][1,4]benzothiazepine

C14H11NS — CID 704581

IUPAC6-methylbenzo[b][1,4]benzothiazepine
SMILESCC1=Nc2ccccc2Sc2ccccc21
InChIInChI=1S/C14H11NS/c1-10-11-6-2-4-8-13(11)16-14-9-5-3-7-12(14)15-10/h2-9H,1H3
InChIKeyXKMKBZPDWXGXMA-UHFFFAOYSA-N
MW225.32 g/mol
LogP4.29
Rot. Bonds

About 6-methylbenzo[b][1,4]benzothiazepine

6-methylbenzo[b][1,4]benzothiazepine (PubChem CID 704581) has the molecular formula C14H11NS and a molecular weight of 225.32 g/mol. Its IUPAC name is 6-methylbenzo[b][1,4]benzothiazepine.

Molecular Properties

Compound Name6-methylbenzo[b][1,4]benzothiazepine
PubChem CID704581
Molecular FormulaC14H11NS
Molecular Weight225.32 g/mol
Exact Mass225.06
IUPAC Name6-methylbenzo[b][1,4]benzothiazepine
SMILESCC1=Nc2ccccc2Sc2ccccc21
InChIInChI=1S/C14H11NS/c1-10-11-6-2-4-8-13(11)16-14-9-5-3-7-12(14)15-10/h2-9H,1H3
InChIKeyXKMKBZPDWXGXMA-UHFFFAOYSA-N
XLogP4.29
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.32
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-methylbenzo[b][1,4]benzothiazepine?
The IUPAC name of 6-methylbenzo[b][1,4]benzothiazepine (CID 704581) is 6-methylbenzo[b][1,4]benzothiazepine.
What is the SMILES notation for 6-methylbenzo[b][1,4]benzothiazepine?
The canonical SMILES for 6-methylbenzo[b][1,4]benzothiazepine is CC1=Nc2ccccc2Sc2ccccc21.
What is the InChIKey of 6-methylbenzo[b][1,4]benzothiazepine?
The InChIKey is XKMKBZPDWXGXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NS/c1-10-11-6-2-4-8-13(11)16-14-9-5-3-7-12(14)15-10/h2-9H,1H3.
What are the key properties of 6-methylbenzo[b][1,4]benzothiazepine?
6-methylbenzo[b][1,4]benzothiazepine has a molecular weight of 225.32 g/mol, XLogP of 4.29, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylbenzo[b][1,4]benzothiazepine is sourced from PubChem (CID 704581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).