2-(4-bromo-1,3-thiazol-2-yl)acetonitrile

C5H3BrN2S — CID 130138905

IUPAC2-(4-bromo-1,3-thiazol-2-yl)acetonitrile
SMILESN#CCc1nc(Br)cs1
InChIInChI=1S/C5H3BrN2S/c6-4-3-9-5(8-4)1-2-7/h3H,1H2
InChIKeyOETBVMWLJJNSRH-UHFFFAOYSA-N
MW203.06 g/mol
LogP1.97
Rot. Bonds1

About 2-(4-bromo-1,3-thiazol-2-yl)acetonitrile

2-(4-bromo-1,3-thiazol-2-yl)acetonitrile (PubChem CID 130138905) has the molecular formula C5H3BrN2S and a molecular weight of 203.06 g/mol. Its IUPAC name is 2-(4-bromo-1,3-thiazol-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(4-bromo-1,3-thiazol-2-yl)acetonitrile
PubChem CID130138905
Molecular FormulaC5H3BrN2S
Molecular Weight203.06 g/mol
Exact Mass201.92
IUPAC Name2-(4-bromo-1,3-thiazol-2-yl)acetonitrile
SMILESN#CCc1nc(Br)cs1
InChIInChI=1S/C5H3BrN2S/c6-4-3-9-5(8-4)1-2-7/h3H,1H2
InChIKeyOETBVMWLJJNSRH-UHFFFAOYSA-N
XLogP1.97
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 ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-Bromo-2-isopropyl-1,3-thiazole
CID 2763182
4-Bromo-2-methyl-1,3-thiazole
CID 2763186
4-Bromo-2-cyclopropyl-1,3-thiazole
CID 45141884
4-Bromo-1,3-thiazole-2-carbonitrile
CID 45787503
4-Bromo-2-(tert-butyl)thiazole
CID 45787741
4-Bromo-2-(1,1-difluoroethyl)-1,3-thiazole
CID 84792020
4-Bromo-2-(2-fluoropropan-2-yl)-1,3-thiazole
CID 84789578
4-Bromo-2-ethynyl-1,3-thiazole
CID 165664715
4-Bromo-2-butyl-1,3-thiazole
CID 11096125
4-Bromo-2-ethylthiazole
CID 18761614
4-Bromo-2-(fluoromethyl)thiazole
CID 18761611
4-Bromo-2-(1-fluoroethyl)-1,3-thiazole
CID 119085270

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-1,3-thiazol-2-yl)acetonitrile?
The IUPAC name of 2-(4-bromo-1,3-thiazol-2-yl)acetonitrile (CID 130138905) is 2-(4-bromo-1,3-thiazol-2-yl)acetonitrile.
What is the SMILES notation for 2-(4-bromo-1,3-thiazol-2-yl)acetonitrile?
The canonical SMILES for 2-(4-bromo-1,3-thiazol-2-yl)acetonitrile is N#CCc1nc(Br)cs1.
What is the InChIKey of 2-(4-bromo-1,3-thiazol-2-yl)acetonitrile?
The InChIKey is OETBVMWLJJNSRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3BrN2S/c6-4-3-9-5(8-4)1-2-7/h3H,1H2.
What are the key properties of 2-(4-bromo-1,3-thiazol-2-yl)acetonitrile?
2-(4-bromo-1,3-thiazol-2-yl)acetonitrile has a molecular weight of 203.06 g/mol, XLogP of 1.97, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-1,3-thiazol-2-yl)acetonitrile is sourced from PubChem (CID 130138905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).