3-benzyl-1,3-thiazol-3-ium bromide

C10H10BrNS — CID 11608558

IUPAC3-benzyl-1,3-thiazol-3-ium bromide
SMILES[Br-].c1ccc(C[n+]2ccsc2)cc1
InChIInChI=1S/C10H10NS.BrH/c1-2-4-10(5-3-1)8-11-6-7-12-9-11;/h1-7,9H,8H2;1H/q+1;/p-1
InChIKeyBVVXTLWKNXVYDS-UHFFFAOYSA-M
MW256.17 g/mol
LogP-0.91
Rot. Bonds2

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

3-benzyl-1,3-thiazol-3-ium bromide (PubChem CID 11608558) has the molecular formula C10H10BrNS and a molecular weight of 256.17 g/mol. Its IUPAC name is 3-benzyl-1,3-thiazol-3-ium bromide.

Molecular Properties

Compound Name3-benzyl-1,3-thiazol-3-ium bromide
PubChem CID11608558
Molecular FormulaC10H10BrNS
Molecular Weight256.17 g/mol
Exact Mass254.97
IUPAC Name3-benzyl-1,3-thiazol-3-ium bromide
SMILES[Br-].c1ccc(C[n+]2ccsc2)cc1
InChIInChI=1S/C10H10NS.BrH/c1-2-4-10(5-3-1)8-11-6-7-12-9-11;/h1-7,9H,8H2;1H/q+1;/p-1
InChIKeyBVVXTLWKNXVYDS-UHFFFAOYSA-M
XLogP-0.91
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.17
LogP ≤ 5-0.91
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-benzyl-1,3-thiazol-3-ium bromide?
The IUPAC name of 3-benzyl-1,3-thiazol-3-ium bromide (CID 11608558) is 3-benzyl-1,3-thiazol-3-ium bromide.
What is the SMILES notation for 3-benzyl-1,3-thiazol-3-ium bromide?
The canonical SMILES for 3-benzyl-1,3-thiazol-3-ium bromide is [Br-].c1ccc(C[n+]2ccsc2)cc1.
What is the InChIKey of 3-benzyl-1,3-thiazol-3-ium bromide?
The InChIKey is BVVXTLWKNXVYDS-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H10NS.BrH/c1-2-4-10(5-3-1)8-11-6-7-12-9-11;/h1-7,9H,8H2;1H/q+1;/p-1.
What are the key properties of 3-benzyl-1,3-thiazol-3-ium bromide?
3-benzyl-1,3-thiazol-3-ium bromide has a molecular weight of 256.17 g/mol, XLogP of -0.91, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1,3-thiazol-3-ium bromide is sourced from PubChem (CID 11608558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).