1-(2-ethyl-1,3-thiazol-3-ium-3-yl)propan-1-ol bromide

C8H14BrNOS — CID 67203554

IUPAC1-(2-ethyl-1,3-thiazol-3-ium-3-yl)propan-1-ol bromide
SMILESCCc1scc[n+]1C(O)CC.[Br-]
InChIInChI=1S/C8H14NOS.BrH/c1-3-7(10)9-5-6-11-8(9)4-2;/h5-7,10H,3-4H2,1-2H3;1H/q+1;/p-1
InChIKeyGVFGSNLQBNVTQS-UHFFFAOYSA-M
MW252.18 g/mol
LogP-1.50
Rot. Bonds3

About 1-(2-ethyl-1,3-thiazol-3-ium-3-yl)propan-1-ol bromide

1-(2-ethyl-1,3-thiazol-3-ium-3-yl)propan-1-ol bromide (PubChem CID 67203554) has the molecular formula C8H14BrNOS and a molecular weight of 252.18 g/mol. Its IUPAC name is 1-(2-ethyl-1,3-thiazol-3-ium-3-yl)propan-1-ol bromide.

Molecular Properties

Compound Name1-(2-ethyl-1,3-thiazol-3-ium-3-yl)propan-1-ol bromide
PubChem CID67203554
Molecular FormulaC8H14BrNOS
Molecular Weight252.18 g/mol
Exact Mass251.00
IUPAC Name1-(2-ethyl-1,3-thiazol-3-ium-3-yl)propan-1-ol bromide
SMILESCCc1scc[n+]1C(O)CC.[Br-]
InChIInChI=1S/C8H14NOS.BrH/c1-3-7(10)9-5-6-11-8(9)4-2;/h5-7,10H,3-4H2,1-2H3;1H/q+1;/p-1
InChIKeyGVFGSNLQBNVTQS-UHFFFAOYSA-M
XLogP-1.50
TPSA24.11 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.18
LogP ≤ 5-1.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(2-ethyl-1,3-thiazol-3-ium-3-yl)propan-1-ol bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-1,3-thiazol-3-ium-3-yl)propan-1-ol bromide?
The IUPAC name of 1-(2-ethyl-1,3-thiazol-3-ium-3-yl)propan-1-ol bromide (CID 67203554) is 1-(2-ethyl-1,3-thiazol-3-ium-3-yl)propan-1-ol bromide.
What is the SMILES notation for 1-(2-ethyl-1,3-thiazol-3-ium-3-yl)propan-1-ol bromide?
The canonical SMILES for 1-(2-ethyl-1,3-thiazol-3-ium-3-yl)propan-1-ol bromide is CCc1scc[n+]1C(O)CC.[Br-].
What is the InChIKey of 1-(2-ethyl-1,3-thiazol-3-ium-3-yl)propan-1-ol bromide?
The InChIKey is GVFGSNLQBNVTQS-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H14NOS.BrH/c1-3-7(10)9-5-6-11-8(9)4-2;/h5-7,10H,3-4H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-(2-ethyl-1,3-thiazol-3-ium-3-yl)propan-1-ol bromide?
1-(2-ethyl-1,3-thiazol-3-ium-3-yl)propan-1-ol bromide has a molecular weight of 252.18 g/mol, XLogP of -1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethyl-1,3-thiazol-3-ium-3-yl)propan-1-ol bromide is sourced from PubChem (CID 67203554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).