3-(4-bromobutyl)-1,3-thiazol-2-one

C7H10BrNOS — CID 63312836

IUPAC3-(4-bromobutyl)-1,3-thiazol-2-one
SMILESO=c1sccn1CCCCBr
InChIInChI=1S/C7H10BrNOS/c8-3-1-2-4-9-5-6-11-7(9)10/h5-6H,1-4H2
InChIKeyYOMNLOZKJJNRMG-UHFFFAOYSA-N
MW236.13 g/mol
LogP2.08
Rot. Bonds4

About 3-(4-bromobutyl)-1,3-thiazol-2-one

3-(4-bromobutyl)-1,3-thiazol-2-one (PubChem CID 63312836) has the molecular formula C7H10BrNOS and a molecular weight of 236.13 g/mol. Its IUPAC name is 3-(4-bromobutyl)-1,3-thiazol-2-one.

Molecular Properties

Compound Name3-(4-bromobutyl)-1,3-thiazol-2-one
PubChem CID63312836
Molecular FormulaC7H10BrNOS
Molecular Weight236.13 g/mol
Exact Mass234.97
IUPAC Name3-(4-bromobutyl)-1,3-thiazol-2-one
SMILESO=c1sccn1CCCCBr
InChIInChI=1S/C7H10BrNOS/c8-3-1-2-4-9-5-6-11-7(9)10/h5-6H,1-4H2
InChIKeyYOMNLOZKJJNRMG-UHFFFAOYSA-N
XLogP2.08
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.13
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(4-bromobutyl)-1,3-thiazol-2-one 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 3-(4-bromobutyl)-1,3-thiazol-2-one?
The IUPAC name of 3-(4-bromobutyl)-1,3-thiazol-2-one (CID 63312836) is 3-(4-bromobutyl)-1,3-thiazol-2-one.
What is the SMILES notation for 3-(4-bromobutyl)-1,3-thiazol-2-one?
The canonical SMILES for 3-(4-bromobutyl)-1,3-thiazol-2-one is O=c1sccn1CCCCBr.
What is the InChIKey of 3-(4-bromobutyl)-1,3-thiazol-2-one?
The InChIKey is YOMNLOZKJJNRMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10BrNOS/c8-3-1-2-4-9-5-6-11-7(9)10/h5-6H,1-4H2.
What are the key properties of 3-(4-bromobutyl)-1,3-thiazol-2-one?
3-(4-bromobutyl)-1,3-thiazol-2-one has a molecular weight of 236.13 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromobutyl)-1,3-thiazol-2-one is sourced from PubChem (CID 63312836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).