2-butyl-6,8-dichloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one

C11H12Cl2N2O3S — CID 68662865

IUPAC2-butyl-6,8-dichloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
SMILESCCCCN1C(=O)Nc2cc(Cl)cc(Cl)c2S1(=O)=O
InChIInChI=1S/C11H12Cl2N2O3S/c1-2-3-4-15-11(16)14-9-6-7(12)5-8(13)10(9)19(15,17)18/h5-6H,2-4H2,1H3,(H,14,16)
InChIKeyMSDPQCLGOQGMCM-UHFFFAOYSA-N
MW323.20 g/mol
LogP3.33
Rot. Bonds3

About 2-butyl-6,8-dichloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one

2-butyl-6,8-dichloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one (PubChem CID 68662865) has the molecular formula C11H12Cl2N2O3S and a molecular weight of 323.20 g/mol. Its IUPAC name is 2-butyl-6,8-dichloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name2-butyl-6,8-dichloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
PubChem CID68662865
Molecular FormulaC11H12Cl2N2O3S
Molecular Weight323.20 g/mol
Exact Mass321.99
IUPAC Name2-butyl-6,8-dichloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
SMILESCCCCN1C(=O)Nc2cc(Cl)cc(Cl)c2S1(=O)=O
InChIInChI=1S/C11H12Cl2N2O3S/c1-2-3-4-15-11(16)14-9-6-7(12)5-8(13)10(9)19(15,17)18/h5-6H,2-4H2,1H3,(H,14,16)
InChIKeyMSDPQCLGOQGMCM-UHFFFAOYSA-N
XLogP3.33
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.20
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-6,8-dichloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
The IUPAC name of 2-butyl-6,8-dichloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one (CID 68662865) is 2-butyl-6,8-dichloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 2-butyl-6,8-dichloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 2-butyl-6,8-dichloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one is CCCCN1C(=O)Nc2cc(Cl)cc(Cl)c2S1(=O)=O.
What is the InChIKey of 2-butyl-6,8-dichloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
The InChIKey is MSDPQCLGOQGMCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2N2O3S/c1-2-3-4-15-11(16)14-9-6-7(12)5-8(13)10(9)19(15,17)18/h5-6H,2-4H2,1H3,(H,14,16).
What are the key properties of 2-butyl-6,8-dichloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
2-butyl-6,8-dichloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one has a molecular weight of 323.20 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-6,8-dichloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 68662865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).