2-(5-bromo-2-chloro-3-pyridinyl)-1,2,6-thiadiazinane

C8H9BrClN3S — CID 144889254

IUPAC2-(5-bromo-2-chloro-3-pyridinyl)-1,2,6-thiadiazinane
SMILESClc1ncc(Br)cc1N1CCCNS1
InChIInChI=1S/C8H9BrClN3S/c9-6-4-7(8(10)11-5-6)13-3-1-2-12-14-13/h4-5,12H,1-3H2
InChIKeyZKKOMOBIHUYHJN-UHFFFAOYSA-N
MW294.61 g/mol
LogP2.86
Rot. Bonds1

About 2-(5-bromo-2-chloro-3-pyridinyl)-1,2,6-thiadiazinane

2-(5-bromo-2-chloro-3-pyridinyl)-1,2,6-thiadiazinane (PubChem CID 144889254) has the molecular formula C8H9BrClN3S and a molecular weight of 294.61 g/mol. Its IUPAC name is 2-(5-bromo-2-chloro-3-pyridinyl)-1,2,6-thiadiazinane.

Molecular Properties

Compound Name2-(5-bromo-2-chloro-3-pyridinyl)-1,2,6-thiadiazinane
PubChem CID144889254
Molecular FormulaC8H9BrClN3S
Molecular Weight294.61 g/mol
Exact Mass292.94
IUPAC Name2-(5-bromo-2-chloro-3-pyridinyl)-1,2,6-thiadiazinane
SMILESClc1ncc(Br)cc1N1CCCNS1
InChIInChI=1S/C8H9BrClN3S/c9-6-4-7(8(10)11-5-6)13-3-1-2-12-14-13/h4-5,12H,1-3H2
InChIKeyZKKOMOBIHUYHJN-UHFFFAOYSA-N
XLogP2.86
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.61
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-chloro-3-pyridinyl)-1,2,6-thiadiazinane?
The IUPAC name of 2-(5-bromo-2-chloro-3-pyridinyl)-1,2,6-thiadiazinane (CID 144889254) is 2-(5-bromo-2-chloro-3-pyridinyl)-1,2,6-thiadiazinane.
What is the SMILES notation for 2-(5-bromo-2-chloro-3-pyridinyl)-1,2,6-thiadiazinane?
The canonical SMILES for 2-(5-bromo-2-chloro-3-pyridinyl)-1,2,6-thiadiazinane is Clc1ncc(Br)cc1N1CCCNS1.
What is the InChIKey of 2-(5-bromo-2-chloro-3-pyridinyl)-1,2,6-thiadiazinane?
The InChIKey is ZKKOMOBIHUYHJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrClN3S/c9-6-4-7(8(10)11-5-6)13-3-1-2-12-14-13/h4-5,12H,1-3H2.
What are the key properties of 2-(5-bromo-2-chloro-3-pyridinyl)-1,2,6-thiadiazinane?
2-(5-bromo-2-chloro-3-pyridinyl)-1,2,6-thiadiazinane has a molecular weight of 294.61 g/mol, XLogP of 2.86, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-chloro-3-pyridinyl)-1,2,6-thiadiazinane is sourced from PubChem (CID 144889254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).