2,4-dibromo-6-butyl-5-methyl-1,1-dioxo-1,2,6-thiadiazin-3-one

C8H12Br2N2O3S — CID 12665801

IUPAC2,4-dibromo-6-butyl-5-methyl-1,1-dioxo-1,2,6-thiadiazin-3-one
SMILESCCCCN1C(C)=C(Br)C(=O)N(Br)S1(=O)=O
InChIInChI=1S/C8H12Br2N2O3S/c1-3-4-5-11-6(2)7(9)8(13)12(10)16(11,14)15/h3-5H2,1-2H3
InChIKeyQTYMHABLQORIIR-UHFFFAOYSA-N
MW376.07 g/mol
LogP2.11
Rot. Bonds3

About 2,4-dibromo-6-butyl-5-methyl-1,1-dioxo-1,2,6-thiadiazin-3-one

2,4-dibromo-6-butyl-5-methyl-1,1-dioxo-1,2,6-thiadiazin-3-one (PubChem CID 12665801) has the molecular formula C8H12Br2N2O3S and a molecular weight of 376.07 g/mol. Its IUPAC name is 2,4-dibromo-6-butyl-5-methyl-1,1-dioxo-1,2,6-thiadiazin-3-one.

Molecular Properties

Compound Name2,4-dibromo-6-butyl-5-methyl-1,1-dioxo-1,2,6-thiadiazin-3-one
PubChem CID12665801
Molecular FormulaC8H12Br2N2O3S
Molecular Weight376.07 g/mol
Exact Mass373.89
IUPAC Name2,4-dibromo-6-butyl-5-methyl-1,1-dioxo-1,2,6-thiadiazin-3-one
SMILESCCCCN1C(C)=C(Br)C(=O)N(Br)S1(=O)=O
InChIInChI=1S/C8H12Br2N2O3S/c1-3-4-5-11-6(2)7(9)8(13)12(10)16(11,14)15/h3-5H2,1-2H3
InChIKeyQTYMHABLQORIIR-UHFFFAOYSA-N
XLogP2.11
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.07
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-6-butyl-5-methyl-1,1-dioxo-1,2,6-thiadiazin-3-one?
The IUPAC name of 2,4-dibromo-6-butyl-5-methyl-1,1-dioxo-1,2,6-thiadiazin-3-one (CID 12665801) is 2,4-dibromo-6-butyl-5-methyl-1,1-dioxo-1,2,6-thiadiazin-3-one.
What is the SMILES notation for 2,4-dibromo-6-butyl-5-methyl-1,1-dioxo-1,2,6-thiadiazin-3-one?
The canonical SMILES for 2,4-dibromo-6-butyl-5-methyl-1,1-dioxo-1,2,6-thiadiazin-3-one is CCCCN1C(C)=C(Br)C(=O)N(Br)S1(=O)=O.
What is the InChIKey of 2,4-dibromo-6-butyl-5-methyl-1,1-dioxo-1,2,6-thiadiazin-3-one?
The InChIKey is QTYMHABLQORIIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12Br2N2O3S/c1-3-4-5-11-6(2)7(9)8(13)12(10)16(11,14)15/h3-5H2,1-2H3.
What are the key properties of 2,4-dibromo-6-butyl-5-methyl-1,1-dioxo-1,2,6-thiadiazin-3-one?
2,4-dibromo-6-butyl-5-methyl-1,1-dioxo-1,2,6-thiadiazin-3-one has a molecular weight of 376.07 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-6-butyl-5-methyl-1,1-dioxo-1,2,6-thiadiazin-3-one is sourced from PubChem (CID 12665801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).