5-ethenyl-4-methyl-2H-1,3-thiazol-2-ylium bromide

C6H6BrNS — CID 87632037

IUPAC5-ethenyl-4-methyl-2H-1,3-thiazol-2-ylium bromide
SMILESC=CC1=C(C)N=[C+]S1.[Br-]
InChIInChI=1S/C6H6NS.BrH/c1-3-6-5(2)7-4-8-6;/h3H,1H2,2H3;1H/q+1;/p-1
InChIKeyVVDFWHIXQVTDDG-UHFFFAOYSA-M
MW204.09 g/mol
LogP-0.94
Rot. Bonds1

About 5-ethenyl-4-methyl-2H-1,3-thiazol-2-ylium bromide

5-ethenyl-4-methyl-2H-1,3-thiazol-2-ylium bromide (PubChem CID 87632037) has the molecular formula C6H6BrNS and a molecular weight of 204.09 g/mol. Its IUPAC name is 5-ethenyl-4-methyl-2H-1,3-thiazol-2-ylium bromide.

Molecular Properties

Compound Name5-ethenyl-4-methyl-2H-1,3-thiazol-2-ylium bromide
PubChem CID87632037
Molecular FormulaC6H6BrNS
Molecular Weight204.09 g/mol
Exact Mass202.94
IUPAC Name5-ethenyl-4-methyl-2H-1,3-thiazol-2-ylium bromide
SMILESC=CC1=C(C)N=[C+]S1.[Br-]
InChIInChI=1S/C6H6NS.BrH/c1-3-6-5(2)7-4-8-6;/h3H,1H2,2H3;1H/q+1;/p-1
InChIKeyVVDFWHIXQVTDDG-UHFFFAOYSA-M
XLogP-0.94
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.09
LogP ≤ 5-0.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-ethenyl-4-methyl-2H-1,3-thiazol-2-ylium bromide?
The IUPAC name of 5-ethenyl-4-methyl-2H-1,3-thiazol-2-ylium bromide (CID 87632037) is 5-ethenyl-4-methyl-2H-1,3-thiazol-2-ylium bromide.
What is the SMILES notation for 5-ethenyl-4-methyl-2H-1,3-thiazol-2-ylium bromide?
The canonical SMILES for 5-ethenyl-4-methyl-2H-1,3-thiazol-2-ylium bromide is C=CC1=C(C)N=[C+]S1.[Br-].
What is the InChIKey of 5-ethenyl-4-methyl-2H-1,3-thiazol-2-ylium bromide?
The InChIKey is VVDFWHIXQVTDDG-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H6NS.BrH/c1-3-6-5(2)7-4-8-6;/h3H,1H2,2H3;1H/q+1;/p-1.
What are the key properties of 5-ethenyl-4-methyl-2H-1,3-thiazol-2-ylium bromide?
5-ethenyl-4-methyl-2H-1,3-thiazol-2-ylium bromide has a molecular weight of 204.09 g/mol, XLogP of -0.94, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethenyl-4-methyl-2H-1,3-thiazol-2-ylium bromide is sourced from PubChem (CID 87632037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).