2-(2-methylbutyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one

C12H16N2O3S — CID 75425656

IUPAC2-(2-methylbutyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
SMILESCCC(C)CN1C(=O)Nc2ccccc2S1(=O)=O
InChIInChI=1S/C12H16N2O3S/c1-3-9(2)8-14-12(15)13-10-6-4-5-7-11(10)18(14,16)17/h4-7,9H,3,8H2,1-2H3,(H,13,15)
InChIKeyTZADVVFSKPZUFU-UHFFFAOYSA-N
MW268.34 g/mol
LogP2.27
Rot. Bonds3

About 2-(2-methylbutyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one

2-(2-methylbutyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one (PubChem CID 75425656) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is 2-(2-methylbutyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name2-(2-methylbutyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
PubChem CID75425656
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name2-(2-methylbutyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
SMILESCCC(C)CN1C(=O)Nc2ccccc2S1(=O)=O
InChIInChI=1S/C12H16N2O3S/c1-3-9(2)8-14-12(15)13-10-6-4-5-7-11(10)18(14,16)17/h4-7,9H,3,8H2,1-2H3,(H,13,15)
InChIKeyTZADVVFSKPZUFU-UHFFFAOYSA-N
XLogP2.27
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylbutyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
The IUPAC name of 2-(2-methylbutyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one (CID 75425656) is 2-(2-methylbutyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 2-(2-methylbutyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 2-(2-methylbutyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one is CCC(C)CN1C(=O)Nc2ccccc2S1(=O)=O.
What is the InChIKey of 2-(2-methylbutyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
The InChIKey is TZADVVFSKPZUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-3-9(2)8-14-12(15)13-10-6-4-5-7-11(10)18(14,16)17/h4-7,9H,3,8H2,1-2H3,(H,13,15).
What are the key properties of 2-(2-methylbutyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
2-(2-methylbutyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one has a molecular weight of 268.34 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylbutyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 75425656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).