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

C10H10Cl2N2O3S — CID 68662736

IUPAC6,8-dichloro-1,1-dioxo-2-propyl-4H-1λ6,2,4-benzothiadiazin-3-one
SMILESCCCN1C(=O)Nc2cc(Cl)cc(Cl)c2S1(=O)=O
InChIInChI=1S/C10H10Cl2N2O3S/c1-2-3-14-10(15)13-8-5-6(11)4-7(12)9(8)18(14,16)17/h4-5H,2-3H2,1H3,(H,13,15)
InChIKeyXCRYFYAOPOYNAR-UHFFFAOYSA-N
MW309.17 g/mol
LogP2.94
Rot. Bonds2

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

6,8-dichloro-1,1-dioxo-2-propyl-4H-1λ6,2,4-benzothiadiazin-3-one (PubChem CID 68662736) has the molecular formula C10H10Cl2N2O3S and a molecular weight of 309.17 g/mol. Its IUPAC name is 6,8-dichloro-1,1-dioxo-2-propyl-4H-1λ6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name6,8-dichloro-1,1-dioxo-2-propyl-4H-1λ6,2,4-benzothiadiazin-3-one
PubChem CID68662736
Molecular FormulaC10H10Cl2N2O3S
Molecular Weight309.17 g/mol
Exact Mass307.98
IUPAC Name6,8-dichloro-1,1-dioxo-2-propyl-4H-1λ6,2,4-benzothiadiazin-3-one
SMILESCCCN1C(=O)Nc2cc(Cl)cc(Cl)c2S1(=O)=O
InChIInChI=1S/C10H10Cl2N2O3S/c1-2-3-14-10(15)13-8-5-6(11)4-7(12)9(8)18(14,16)17/h4-5H,2-3H2,1H3,(H,13,15)
InChIKeyXCRYFYAOPOYNAR-UHFFFAOYSA-N
XLogP2.94
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.17
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6,8-dichloro-1,1-dioxo-2-propyl-4H-1λ6,2,4-benzothiadiazin-3-one?
The IUPAC name of 6,8-dichloro-1,1-dioxo-2-propyl-4H-1λ6,2,4-benzothiadiazin-3-one (CID 68662736) is 6,8-dichloro-1,1-dioxo-2-propyl-4H-1λ6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 6,8-dichloro-1,1-dioxo-2-propyl-4H-1λ6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 6,8-dichloro-1,1-dioxo-2-propyl-4H-1λ6,2,4-benzothiadiazin-3-one is CCCN1C(=O)Nc2cc(Cl)cc(Cl)c2S1(=O)=O.
What is the InChIKey of 6,8-dichloro-1,1-dioxo-2-propyl-4H-1λ6,2,4-benzothiadiazin-3-one?
The InChIKey is XCRYFYAOPOYNAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Cl2N2O3S/c1-2-3-14-10(15)13-8-5-6(11)4-7(12)9(8)18(14,16)17/h4-5H,2-3H2,1H3,(H,13,15).
What are the key properties of 6,8-dichloro-1,1-dioxo-2-propyl-4H-1λ6,2,4-benzothiadiazin-3-one?
6,8-dichloro-1,1-dioxo-2-propyl-4H-1λ6,2,4-benzothiadiazin-3-one has a molecular weight of 309.17 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dichloro-1,1-dioxo-2-propyl-4H-1λ6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 68662736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).