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

C5H3BrN2S — CID 66643481

IUPAC2-(2-bromo-1,3-thiazol-4-yl)acetonitrile
SMILESN#CCc1csc(Br)n1
InChIInChI=1S/C5H3BrN2S/c6-5-8-4(1-2-7)3-9-5/h3H,1H2
InChIKeySDZVWJBEDJCDLZ-UHFFFAOYSA-N
MW203.06 g/mol
LogP1.97
Rot. Bonds1

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

2-(2-bromo-1,3-thiazol-4-yl)acetonitrile (PubChem CID 66643481) has the molecular formula C5H3BrN2S and a molecular weight of 203.06 g/mol. Its IUPAC name is 2-(2-bromo-1,3-thiazol-4-yl)acetonitrile.

Molecular Properties

Compound Name2-(2-bromo-1,3-thiazol-4-yl)acetonitrile
PubChem CID66643481
Molecular FormulaC5H3BrN2S
Molecular Weight203.06 g/mol
Exact Mass201.92
IUPAC Name2-(2-bromo-1,3-thiazol-4-yl)acetonitrile
SMILESN#CCc1csc(Br)n1
InChIInChI=1S/C5H3BrN2S/c6-5-8-4(1-2-7)3-9-5/h3H,1H2
InChIKeySDZVWJBEDJCDLZ-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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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-1,3-thiazol-4-yl)acetonitrile?
The IUPAC name of 2-(2-bromo-1,3-thiazol-4-yl)acetonitrile (CID 66643481) is 2-(2-bromo-1,3-thiazol-4-yl)acetonitrile.
What is the SMILES notation for 2-(2-bromo-1,3-thiazol-4-yl)acetonitrile?
The canonical SMILES for 2-(2-bromo-1,3-thiazol-4-yl)acetonitrile is N#CCc1csc(Br)n1.
What is the InChIKey of 2-(2-bromo-1,3-thiazol-4-yl)acetonitrile?
The InChIKey is SDZVWJBEDJCDLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3BrN2S/c6-5-8-4(1-2-7)3-9-5/h3H,1H2.
What are the key properties of 2-(2-bromo-1,3-thiazol-4-yl)acetonitrile?
2-(2-bromo-1,3-thiazol-4-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-(2-bromo-1,3-thiazol-4-yl)acetonitrile is sourced from PubChem (CID 66643481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).