5-methyl-7,10-dihydro-6aH-thiopyrano[1,2-a][1,4]benzothiazin-11-ium-6-one

C13H14NOS+ — CID 10592629

IUPAC5-methyl-7,10-dihydro-6aH-thiopyrano[1,2-a][1,4]benzothiazin-11-ium-6-one
SMILESCN1C(=O)C2CC=CC[S+]2c2ccccc21
InChIInChI=1S/C13H14NOS/c1-14-10-6-2-3-7-11(10)16-9-5-4-8-12(16)13(14)15/h2-7,12H,8-9H2,1H3/q+1
InChIKeyVUSRCHNDNUJXBO-UHFFFAOYSA-N
MW232.33 g/mol
LogP1.97
Rot. Bonds

About 5-methyl-7,10-dihydro-6aH-thiopyrano[1,2-a][1,4]benzothiazin-11-ium-6-one

5-methyl-7,10-dihydro-6aH-thiopyrano[1,2-a][1,4]benzothiazin-11-ium-6-one (PubChem CID 10592629) has the molecular formula C13H14NOS+ and a molecular weight of 232.33 g/mol. Its IUPAC name is 5-methyl-7,10-dihydro-6aH-thiopyrano[1,2-a][1,4]benzothiazin-11-ium-6-one.

Molecular Properties

Compound Name5-methyl-7,10-dihydro-6aH-thiopyrano[1,2-a][1,4]benzothiazin-11-ium-6-one
PubChem CID10592629
Molecular FormulaC13H14NOS+
Molecular Weight232.33 g/mol
Exact Mass232.08
IUPAC Name5-methyl-7,10-dihydro-6aH-thiopyrano[1,2-a][1,4]benzothiazin-11-ium-6-one
SMILESCN1C(=O)C2CC=CC[S+]2c2ccccc21
InChIInChI=1S/C13H14NOS/c1-14-10-6-2-3-7-11(10)16-9-5-4-8-12(16)13(14)15/h2-7,12H,8-9H2,1H3/q+1
InChIKeyVUSRCHNDNUJXBO-UHFFFAOYSA-N
XLogP1.97
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-7,10-dihydro-6aH-thiopyrano[1,2-a][1,4]benzothiazin-11-ium-6-one?
The IUPAC name of 5-methyl-7,10-dihydro-6aH-thiopyrano[1,2-a][1,4]benzothiazin-11-ium-6-one (CID 10592629) is 5-methyl-7,10-dihydro-6aH-thiopyrano[1,2-a][1,4]benzothiazin-11-ium-6-one.
What is the SMILES notation for 5-methyl-7,10-dihydro-6aH-thiopyrano[1,2-a][1,4]benzothiazin-11-ium-6-one?
The canonical SMILES for 5-methyl-7,10-dihydro-6aH-thiopyrano[1,2-a][1,4]benzothiazin-11-ium-6-one is CN1C(=O)C2CC=CC[S+]2c2ccccc21.
What is the InChIKey of 5-methyl-7,10-dihydro-6aH-thiopyrano[1,2-a][1,4]benzothiazin-11-ium-6-one?
The InChIKey is VUSRCHNDNUJXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14NOS/c1-14-10-6-2-3-7-11(10)16-9-5-4-8-12(16)13(14)15/h2-7,12H,8-9H2,1H3/q+1.
What are the key properties of 5-methyl-7,10-dihydro-6aH-thiopyrano[1,2-a][1,4]benzothiazin-11-ium-6-one?
5-methyl-7,10-dihydro-6aH-thiopyrano[1,2-a][1,4]benzothiazin-11-ium-6-one has a molecular weight of 232.33 g/mol, XLogP of 1.97, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-7,10-dihydro-6aH-thiopyrano[1,2-a][1,4]benzothiazin-11-ium-6-one is sourced from PubChem (CID 10592629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).