3-(bromomethyl)-1,2-thiazole

C4H4BrNS — CID 13037598

IUPAC3-(bromomethyl)-1,2-thiazole
SMILESBrCc1ccsn1
InChIInChI=1S/C4H4BrNS/c5-3-4-1-2-7-6-4/h1-2H,3H2
InChIKeyFVJGRFFQOBEQSX-UHFFFAOYSA-N
MW178.05 g/mol
LogP2.04
Rot. Bonds1

About 3-(bromomethyl)-1,2-thiazole

3-(bromomethyl)-1,2-thiazole (PubChem CID 13037598) has the molecular formula C4H4BrNS and a molecular weight of 178.05 g/mol. Its IUPAC name is 3-(bromomethyl)-1,2-thiazole.

Molecular Properties

Compound Name3-(bromomethyl)-1,2-thiazole
PubChem CID13037598
Molecular FormulaC4H4BrNS
Molecular Weight178.05 g/mol
Exact Mass176.92
IUPAC Name3-(bromomethyl)-1,2-thiazole
SMILESBrCc1ccsn1
InChIInChI=1S/C4H4BrNS/c5-3-4-1-2-7-6-4/h1-2H,3H2
InChIKeyFVJGRFFQOBEQSX-UHFFFAOYSA-N
XLogP2.04
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.05
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-1,2-thiazole?
The IUPAC name of 3-(bromomethyl)-1,2-thiazole (CID 13037598) is 3-(bromomethyl)-1,2-thiazole.
What is the SMILES notation for 3-(bromomethyl)-1,2-thiazole?
The canonical SMILES for 3-(bromomethyl)-1,2-thiazole is BrCc1ccsn1.
What is the InChIKey of 3-(bromomethyl)-1,2-thiazole?
The InChIKey is FVJGRFFQOBEQSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4BrNS/c5-3-4-1-2-7-6-4/h1-2H,3H2.
What are the key properties of 3-(bromomethyl)-1,2-thiazole?
3-(bromomethyl)-1,2-thiazole has a molecular weight of 178.05 g/mol, XLogP of 2.04, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-1,2-thiazole is sourced from PubChem (CID 13037598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).