5,8-dimethyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one

C9H10N2O3S — CID 10059582

IUPAC5,8-dimethyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
SMILESCc1ccc(C)c2c1NC(=O)NS2(=O)=O
InChIInChI=1S/C9H10N2O3S/c1-5-3-4-6(2)8-7(5)10-9(12)11-15(8,13)14/h3-4H,1-2H3,(H2,10,11,12)
InChIKeyFQOBLLWUIGZKLR-UHFFFAOYSA-N
MW226.26 g/mol
LogP1.13
Rot. Bonds

About 5,8-dimethyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one

5,8-dimethyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one (PubChem CID 10059582) has the molecular formula C9H10N2O3S and a molecular weight of 226.26 g/mol. Its IUPAC name is 5,8-dimethyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name5,8-dimethyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
PubChem CID10059582
Molecular FormulaC9H10N2O3S
Molecular Weight226.26 g/mol
Exact Mass226.04
IUPAC Name5,8-dimethyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
SMILESCc1ccc(C)c2c1NC(=O)NS2(=O)=O
InChIInChI=1S/C9H10N2O3S/c1-5-3-4-6(2)8-7(5)10-9(12)11-15(8,13)14/h3-4H,1-2H3,(H2,10,11,12)
InChIKeyFQOBLLWUIGZKLR-UHFFFAOYSA-N
XLogP1.13
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.26
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,8-dimethyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
The IUPAC name of 5,8-dimethyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one (CID 10059582) is 5,8-dimethyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 5,8-dimethyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 5,8-dimethyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one is Cc1ccc(C)c2c1NC(=O)NS2(=O)=O.
What is the InChIKey of 5,8-dimethyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
The InChIKey is FQOBLLWUIGZKLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O3S/c1-5-3-4-6(2)8-7(5)10-9(12)11-15(8,13)14/h3-4H,1-2H3,(H2,10,11,12).
What are the key properties of 5,8-dimethyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
5,8-dimethyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one has a molecular weight of 226.26 g/mol, XLogP of 1.13, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-dimethyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 10059582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).