2-(bromomethyl)-1,3-thiazole-5-carbonitrile

C5H3BrN2S — CID 58019012

IUPAC2-(bromomethyl)-1,3-thiazole-5-carbonitrile
SMILESN#Cc1cnc(CBr)s1
InChIInChI=1S/C5H3BrN2S/c6-1-5-8-3-4(2-7)9-5/h3H,1H2
InChIKeyJIDGICVMJOAGSJ-UHFFFAOYSA-N
MW203.06 g/mol
LogP1.91
Rot. Bonds1

About 2-(bromomethyl)-1,3-thiazole-5-carbonitrile

2-(bromomethyl)-1,3-thiazole-5-carbonitrile (PubChem CID 58019012) has the molecular formula C5H3BrN2S and a molecular weight of 203.06 g/mol. Its IUPAC name is 2-(bromomethyl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-(bromomethyl)-1,3-thiazole-5-carbonitrile
PubChem CID58019012
Molecular FormulaC5H3BrN2S
Molecular Weight203.06 g/mol
Exact Mass201.92
IUPAC Name2-(bromomethyl)-1,3-thiazole-5-carbonitrile
SMILESN#Cc1cnc(CBr)s1
InChIInChI=1S/C5H3BrN2S/c6-1-5-8-3-4(2-7)9-5/h3H,1H2
InChIKeyJIDGICVMJOAGSJ-UHFFFAOYSA-N
XLogP1.91
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.06
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-(bromomethyl)-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-(bromomethyl)-1,3-thiazole-5-carbonitrile (CID 58019012) is 2-(bromomethyl)-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2-(bromomethyl)-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-(bromomethyl)-1,3-thiazole-5-carbonitrile is N#Cc1cnc(CBr)s1.
What is the InChIKey of 2-(bromomethyl)-1,3-thiazole-5-carbonitrile?
The InChIKey is JIDGICVMJOAGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3BrN2S/c6-1-5-8-3-4(2-7)9-5/h3H,1H2.
What are the key properties of 2-(bromomethyl)-1,3-thiazole-5-carbonitrile?
2-(bromomethyl)-1,3-thiazole-5-carbonitrile has a molecular weight of 203.06 g/mol, XLogP of 1.91, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 58019012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).