4-[bromo(dideuterio)methyl]-2-(trideuteriomethyl)-1,3-thiazole

C5H6BrNS — CID 88993293

IUPAC4-[bromo(dideuterio)methyl]-2-(trideuteriomethyl)-1,3-thiazole
SMILES[2H]C([2H])([2H])c1nc(C([2H])([2H])Br)cs1
InChIInChI=1S/C5H6BrNS/c1-4-7-5(2-6)3-8-4/h3H,2H2,1H3/i1D3,2D2
InChIKeyHCPDMNGEYVWAAY-ZBJDZAJPSA-N
MW197.11 g/mol
LogP2.35
Rot. Bonds2

About 4-[bromo(dideuterio)methyl]-2-(trideuteriomethyl)-1,3-thiazole

4-[bromo(dideuterio)methyl]-2-(trideuteriomethyl)-1,3-thiazole (PubChem CID 88993293) has the molecular formula C5H6BrNS and a molecular weight of 197.11 g/mol. Its IUPAC name is 4-[bromo(dideuterio)methyl]-2-(trideuteriomethyl)-1,3-thiazole.

Molecular Properties

Compound Name4-[bromo(dideuterio)methyl]-2-(trideuteriomethyl)-1,3-thiazole
PubChem CID88993293
Molecular FormulaC5H6BrNS
Molecular Weight197.11 g/mol
Exact Mass195.97
IUPAC Name4-[bromo(dideuterio)methyl]-2-(trideuteriomethyl)-1,3-thiazole
SMILES[2H]C([2H])([2H])c1nc(C([2H])([2H])Br)cs1
InChIInChI=1S/C5H6BrNS/c1-4-7-5(2-6)3-8-4/h3H,2H2,1H3/i1D3,2D2
InChIKeyHCPDMNGEYVWAAY-ZBJDZAJPSA-N
XLogP2.35
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.11
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[bromo(dideuterio)methyl]-2-(trideuteriomethyl)-1,3-thiazole?
The IUPAC name of 4-[bromo(dideuterio)methyl]-2-(trideuteriomethyl)-1,3-thiazole (CID 88993293) is 4-[bromo(dideuterio)methyl]-2-(trideuteriomethyl)-1,3-thiazole.
What is the SMILES notation for 4-[bromo(dideuterio)methyl]-2-(trideuteriomethyl)-1,3-thiazole?
The canonical SMILES for 4-[bromo(dideuterio)methyl]-2-(trideuteriomethyl)-1,3-thiazole is [2H]C([2H])([2H])c1nc(C([2H])([2H])Br)cs1.
What is the InChIKey of 4-[bromo(dideuterio)methyl]-2-(trideuteriomethyl)-1,3-thiazole?
The InChIKey is HCPDMNGEYVWAAY-ZBJDZAJPSA-N. The full InChI is InChI=1S/C5H6BrNS/c1-4-7-5(2-6)3-8-4/h3H,2H2,1H3/i1D3,2D2.
What are the key properties of 4-[bromo(dideuterio)methyl]-2-(trideuteriomethyl)-1,3-thiazole?
4-[bromo(dideuterio)methyl]-2-(trideuteriomethyl)-1,3-thiazole has a molecular weight of 197.11 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bromo(dideuterio)methyl]-2-(trideuteriomethyl)-1,3-thiazole is sourced from PubChem (CID 88993293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).