3-phenyl-1,3-thiazol-3-ium bromide

C9H8BrNS — CID 11622852

IUPAC3-phenyl-1,3-thiazol-3-ium bromide
SMILES[Br-].c1ccc(-[n+]2ccsc2)cc1
InChIInChI=1S/C9H8NS.BrH/c1-2-4-9(5-3-1)10-6-7-11-8-10;/h1-8H;1H/q+1;/p-1
InChIKeyXUMWDPHRECBDLD-UHFFFAOYSA-M
MW242.14 g/mol
LogP-0.97
Rot. Bonds1

About 3-phenyl-1,3-thiazol-3-ium bromide

3-phenyl-1,3-thiazol-3-ium bromide (PubChem CID 11622852) has the molecular formula C9H8BrNS and a molecular weight of 242.14 g/mol. Its IUPAC name is 3-phenyl-1,3-thiazol-3-ium bromide.

Molecular Properties

Compound Name3-phenyl-1,3-thiazol-3-ium bromide
PubChem CID11622852
Molecular FormulaC9H8BrNS
Molecular Weight242.14 g/mol
Exact Mass240.96
IUPAC Name3-phenyl-1,3-thiazol-3-ium bromide
SMILES[Br-].c1ccc(-[n+]2ccsc2)cc1
InChIInChI=1S/C9H8NS.BrH/c1-2-4-9(5-3-1)10-6-7-11-8-10;/h1-8H;1H/q+1;/p-1
InChIKeyXUMWDPHRECBDLD-UHFFFAOYSA-M
XLogP-0.97
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.14
LogP ≤ 5-0.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1,3-thiazol-3-ium bromide?
The IUPAC name of 3-phenyl-1,3-thiazol-3-ium bromide (CID 11622852) is 3-phenyl-1,3-thiazol-3-ium bromide.
What is the SMILES notation for 3-phenyl-1,3-thiazol-3-ium bromide?
The canonical SMILES for 3-phenyl-1,3-thiazol-3-ium bromide is [Br-].c1ccc(-[n+]2ccsc2)cc1.
What is the InChIKey of 3-phenyl-1,3-thiazol-3-ium bromide?
The InChIKey is XUMWDPHRECBDLD-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H8NS.BrH/c1-2-4-9(5-3-1)10-6-7-11-8-10;/h1-8H;1H/q+1;/p-1.
What are the key properties of 3-phenyl-1,3-thiazol-3-ium bromide?
3-phenyl-1,3-thiazol-3-ium bromide has a molecular weight of 242.14 g/mol, XLogP of -0.97, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1,3-thiazol-3-ium bromide is sourced from PubChem (CID 11622852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).