2-[5-(bromomethyl)-1,3-thiazol-2-yl]acetonitrile

C6H5BrN2S — CID 130153456

IUPAC2-[5-(bromomethyl)-1,3-thiazol-2-yl]acetonitrile
SMILESN#CCc1ncc(CBr)s1
InChIInChI=1S/C6H5BrN2S/c7-3-5-4-9-6(10-5)1-2-8/h4H,1,3H2
InChIKeyVOIBPYLULDDYTK-UHFFFAOYSA-N
MW217.09 g/mol
LogP2.10
Rot. Bonds2

About 2-[5-(bromomethyl)-1,3-thiazol-2-yl]acetonitrile

2-[5-(bromomethyl)-1,3-thiazol-2-yl]acetonitrile (PubChem CID 130153456) has the molecular formula C6H5BrN2S and a molecular weight of 217.09 g/mol. Its IUPAC name is 2-[5-(bromomethyl)-1,3-thiazol-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[5-(bromomethyl)-1,3-thiazol-2-yl]acetonitrile
PubChem CID130153456
Molecular FormulaC6H5BrN2S
Molecular Weight217.09 g/mol
Exact Mass215.94
IUPAC Name2-[5-(bromomethyl)-1,3-thiazol-2-yl]acetonitrile
SMILESN#CCc1ncc(CBr)s1
InChIInChI=1S/C6H5BrN2S/c7-3-5-4-9-6(10-5)1-2-8/h4H,1,3H2
InChIKeyVOIBPYLULDDYTK-UHFFFAOYSA-N
XLogP2.10
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.09
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(bromomethyl)-2-propyl-1,3-thiazole
CID 82422468
2-[2-[(4-bromophenoxy)methyl]-1,3-thiazol-5-yl]acetonitrile
CID 82423092
5-(bromomethyl)-2-[(4-chlorophenyl)methyl]-1,3-thiazole
CID 82422430
5-(bromomethyl)-2-methyl-1,3-thiazole
CID 55250786
2-(bromomethyl)-1,3-thiazole-5-carbonitrile
CID 58019012
2-[2-[2-(azepan-1-yl)ethyl]-1,3-thiazol-5-yl]acetonitrile
CID 82425110
2-[2-(propylsulfonylmethyl)-1,3-thiazol-5-yl]acetonitrile
CID 82423476
2-[2-[(4-methylphenyl)sulfonylmethyl]-1,3-thiazol-5-yl]acetonitrile
CID 82423229
2-(1,3-thiazol-2-yl)acetonitrile
CID 4913352
2-[2-[(3-methylphenoxy)methyl]-1,3-thiazol-5-yl]acetonitrile
CID 82422772
5-(bromomethyl)-2-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazole
CID 82424746
2-[2-[(3-propan-2-ylphenoxy)methyl]-1,3-thiazol-5-yl]acetonitrile
CID 82422897

Frequently Asked Questions

What is the IUPAC name of 2-[5-(bromomethyl)-1,3-thiazol-2-yl]acetonitrile?
The IUPAC name of 2-[5-(bromomethyl)-1,3-thiazol-2-yl]acetonitrile (CID 130153456) is 2-[5-(bromomethyl)-1,3-thiazol-2-yl]acetonitrile.
What is the SMILES notation for 2-[5-(bromomethyl)-1,3-thiazol-2-yl]acetonitrile?
The canonical SMILES for 2-[5-(bromomethyl)-1,3-thiazol-2-yl]acetonitrile is N#CCc1ncc(CBr)s1.
What is the InChIKey of 2-[5-(bromomethyl)-1,3-thiazol-2-yl]acetonitrile?
The InChIKey is VOIBPYLULDDYTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BrN2S/c7-3-5-4-9-6(10-5)1-2-8/h4H,1,3H2.
What are the key properties of 2-[5-(bromomethyl)-1,3-thiazol-2-yl]acetonitrile?
2-[5-(bromomethyl)-1,3-thiazol-2-yl]acetonitrile has a molecular weight of 217.09 g/mol, XLogP of 2.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(bromomethyl)-1,3-thiazol-2-yl]acetonitrile is sourced from PubChem (CID 130153456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).