1,1-dioxo-2,3-dihydro-1λ6,3-benzothiazin-4-one

C8H7NO3S — CID 3432447

IUPAC1,1-dioxo-2,3-dihydro-1λ6,3-benzothiazin-4-one
SMILESO=C1NCS(=O)(=O)c2ccccc21
InChIInChI=1S/C8H7NO3S/c10-8-6-3-1-2-4-7(6)13(11,12)5-9-8/h1-4H,5H2,(H,9,10)
InChIKeyKYQHKWUPJYJYGX-UHFFFAOYSA-N
MW197.22 g/mol
LogP0.16
Rot. Bonds

About 1,1-dioxo-2,3-dihydro-1λ6,3-benzothiazin-4-one

1,1-dioxo-2,3-dihydro-1λ6,3-benzothiazin-4-one (PubChem CID 3432447) has the molecular formula C8H7NO3S and a molecular weight of 197.22 g/mol. Its IUPAC name is 1,1-dioxo-2,3-dihydro-1λ6,3-benzothiazin-4-one.

Molecular Properties

Compound Name1,1-dioxo-2,3-dihydro-1λ6,3-benzothiazin-4-one
PubChem CID3432447
Molecular FormulaC8H7NO3S
Molecular Weight197.22 g/mol
Exact Mass197.01
IUPAC Name1,1-dioxo-2,3-dihydro-1λ6,3-benzothiazin-4-one
SMILESO=C1NCS(=O)(=O)c2ccccc21
InChIInChI=1S/C8H7NO3S/c10-8-6-3-1-2-4-7(6)13(11,12)5-9-8/h1-4H,5H2,(H,9,10)
InChIKeyKYQHKWUPJYJYGX-UHFFFAOYSA-N
XLogP0.16
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.22
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-2,3-dihydro-1λ6,3-benzothiazin-4-one?
The IUPAC name of 1,1-dioxo-2,3-dihydro-1λ6,3-benzothiazin-4-one (CID 3432447) is 1,1-dioxo-2,3-dihydro-1λ6,3-benzothiazin-4-one.
What is the SMILES notation for 1,1-dioxo-2,3-dihydro-1λ6,3-benzothiazin-4-one?
The canonical SMILES for 1,1-dioxo-2,3-dihydro-1λ6,3-benzothiazin-4-one is O=C1NCS(=O)(=O)c2ccccc21.
What is the InChIKey of 1,1-dioxo-2,3-dihydro-1λ6,3-benzothiazin-4-one?
The InChIKey is KYQHKWUPJYJYGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO3S/c10-8-6-3-1-2-4-7(6)13(11,12)5-9-8/h1-4H,5H2,(H,9,10).
What are the key properties of 1,1-dioxo-2,3-dihydro-1λ6,3-benzothiazin-4-one?
1,1-dioxo-2,3-dihydro-1λ6,3-benzothiazin-4-one has a molecular weight of 197.22 g/mol, XLogP of 0.16, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-2,3-dihydro-1λ6,3-benzothiazin-4-one is sourced from PubChem (CID 3432447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).