7-methyl-8,9,11,11a-tetrahydro-3H-cyclohepta[b][1,4]benzothiazine

C14H15NS — CID 129167141

IUPAC7-methyl-8,9,11,11a-tetrahydro-3H-cyclohepta[b][1,4]benzothiazine
SMILESCC1=C=C2SC3=CCC=CC3NC2=CCC1
InChIInChI=1S/C14H15NS/c1-10-5-4-7-12-14(9-10)16-13-8-3-2-6-11(13)15-12/h2,6-8,11,15H,3-5H2,1H3
InChIKeyFKKRSLZCFUYLJX-UHFFFAOYSA-N
MW229.35 g/mol
LogP3.64
Rot. Bonds

About 7-methyl-8,9,11,11a-tetrahydro-3H-cyclohepta[b][1,4]benzothiazine

7-methyl-8,9,11,11a-tetrahydro-3H-cyclohepta[b][1,4]benzothiazine (PubChem CID 129167141) has the molecular formula C14H15NS and a molecular weight of 229.35 g/mol. Its IUPAC name is 7-methyl-8,9,11,11a-tetrahydro-3H-cyclohepta[b][1,4]benzothiazine.

Molecular Properties

Compound Name7-methyl-8,9,11,11a-tetrahydro-3H-cyclohepta[b][1,4]benzothiazine
PubChem CID129167141
Molecular FormulaC14H15NS
Molecular Weight229.35 g/mol
Exact Mass229.09
IUPAC Name7-methyl-8,9,11,11a-tetrahydro-3H-cyclohepta[b][1,4]benzothiazine
SMILESCC1=C=C2SC3=CCC=CC3NC2=CCC1
InChIInChI=1S/C14H15NS/c1-10-5-4-7-12-14(9-10)16-13-8-3-2-6-11(13)15-12/h2,6-8,11,15H,3-5H2,1H3
InChIKeyFKKRSLZCFUYLJX-UHFFFAOYSA-N
XLogP3.64
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.35
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-8,9,11,11a-tetrahydro-3H-cyclohepta[b][1,4]benzothiazine?
The IUPAC name of 7-methyl-8,9,11,11a-tetrahydro-3H-cyclohepta[b][1,4]benzothiazine (CID 129167141) is 7-methyl-8,9,11,11a-tetrahydro-3H-cyclohepta[b][1,4]benzothiazine.
What is the SMILES notation for 7-methyl-8,9,11,11a-tetrahydro-3H-cyclohepta[b][1,4]benzothiazine?
The canonical SMILES for 7-methyl-8,9,11,11a-tetrahydro-3H-cyclohepta[b][1,4]benzothiazine is CC1=C=C2SC3=CCC=CC3NC2=CCC1.
What is the InChIKey of 7-methyl-8,9,11,11a-tetrahydro-3H-cyclohepta[b][1,4]benzothiazine?
The InChIKey is FKKRSLZCFUYLJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NS/c1-10-5-4-7-12-14(9-10)16-13-8-3-2-6-11(13)15-12/h2,6-8,11,15H,3-5H2,1H3.
What are the key properties of 7-methyl-8,9,11,11a-tetrahydro-3H-cyclohepta[b][1,4]benzothiazine?
7-methyl-8,9,11,11a-tetrahydro-3H-cyclohepta[b][1,4]benzothiazine has a molecular weight of 229.35 g/mol, XLogP of 3.64, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-8,9,11,11a-tetrahydro-3H-cyclohepta[b][1,4]benzothiazine is sourced from PubChem (CID 129167141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).