4-(5-bromo-2-chloropyrimidin-4-yl)-1,4-thiazinane 1-oxide

C8H9BrClN3OS — CID 79073656

IUPAC4-(5-bromo-2-chloropyrimidin-4-yl)-1,4-thiazinane 1-oxide
SMILESO=S1CCN(c2nc(Cl)ncc2Br)CC1
InChIInChI=1S/C8H9BrClN3OS/c9-6-5-11-8(10)12-7(6)13-1-3-15(14)4-2-13/h5H,1-4H2
InChIKeyBHHZPBQXAPRUGY-UHFFFAOYSA-N
MW310.60 g/mol
LogP1.46
Rot. Bonds1

About 4-(5-bromo-2-chloropyrimidin-4-yl)-1,4-thiazinane 1-oxide

4-(5-bromo-2-chloropyrimidin-4-yl)-1,4-thiazinane 1-oxide (PubChem CID 79073656) has the molecular formula C8H9BrClN3OS and a molecular weight of 310.60 g/mol. Its IUPAC name is 4-(5-bromo-2-chloropyrimidin-4-yl)-1,4-thiazinane 1-oxide.

Molecular Properties

Compound Name4-(5-bromo-2-chloropyrimidin-4-yl)-1,4-thiazinane 1-oxide
PubChem CID79073656
Molecular FormulaC8H9BrClN3OS
Molecular Weight310.60 g/mol
Exact Mass308.93
IUPAC Name4-(5-bromo-2-chloropyrimidin-4-yl)-1,4-thiazinane 1-oxide
SMILESO=S1CCN(c2nc(Cl)ncc2Br)CC1
InChIInChI=1S/C8H9BrClN3OS/c9-6-5-11-8(10)12-7(6)13-1-3-15(14)4-2-13/h5H,1-4H2
InChIKeyBHHZPBQXAPRUGY-UHFFFAOYSA-N
XLogP1.46
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.60
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-2-chloropyrimidin-4-yl)-1,4-thiazinane 1-oxide?
The IUPAC name of 4-(5-bromo-2-chloropyrimidin-4-yl)-1,4-thiazinane 1-oxide (CID 79073656) is 4-(5-bromo-2-chloropyrimidin-4-yl)-1,4-thiazinane 1-oxide.
What is the SMILES notation for 4-(5-bromo-2-chloropyrimidin-4-yl)-1,4-thiazinane 1-oxide?
The canonical SMILES for 4-(5-bromo-2-chloropyrimidin-4-yl)-1,4-thiazinane 1-oxide is O=S1CCN(c2nc(Cl)ncc2Br)CC1.
What is the InChIKey of 4-(5-bromo-2-chloropyrimidin-4-yl)-1,4-thiazinane 1-oxide?
The InChIKey is BHHZPBQXAPRUGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrClN3OS/c9-6-5-11-8(10)12-7(6)13-1-3-15(14)4-2-13/h5H,1-4H2.
What are the key properties of 4-(5-bromo-2-chloropyrimidin-4-yl)-1,4-thiazinane 1-oxide?
4-(5-bromo-2-chloropyrimidin-4-yl)-1,4-thiazinane 1-oxide has a molecular weight of 310.60 g/mol, XLogP of 1.46, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-2-chloropyrimidin-4-yl)-1,4-thiazinane 1-oxide is sourced from PubChem (CID 79073656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).